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 1h43_1_A DATA FIRST_RESID 5 DATA SEQUENCE SVQWcAVSQP EATKcFQWQR NMRRVRGPPV ScIKRDSPIQ cIQAIAENRA DATA SEQUENCE DAVTLDGGFI YEAGLAPYKL RPVAAEVYGT ERQPRTHYYA VAVVKKGGSF DATA SEQUENCE QLNELQGLKS cHTGLRRTAG WNVPIGTLRP FLNWTGPPEP IEAAVARFFS DATA SEQUENCE AScVPGADKG QFPNLcRLcA GTGENKcAFS SQEPYFSYSG AFKcLRDGAG DATA SEQUENCE DVAFIEESTV FEDLSDEAER DEYELLcPDN TRKPVDKFKD cHLARVPSHA DATA SEQUENCE VVARSVNGKE DAIWNLLRQA QEKFGKDKSP KFQLFGSPSG QKDLLFKDSA DATA SEQUENCE IGFSRVPPRI 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.589 174.600 -0.018 0.000 1.055 5 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 5 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 6 V N 2.334 122.236 119.914 -0.020 0.000 2.455 6 V HA 0.346 4.466 4.120 -0.000 0.000 0.273 6 V C 0.170 176.272 176.094 0.012 0.000 1.045 6 V CA -0.087 62.216 62.300 0.006 0.000 0.976 6 V CB 0.873 32.725 31.823 0.048 0.000 0.993 6 V HN 0.749 nan 8.190 nan 0.000 0.475 7 Q N 4.556 124.356 119.800 0.001 0.000 2.349 7 Q HA 0.164 4.504 4.340 -0.000 0.000 0.254 7 Q C -0.606 175.400 176.000 0.010 0.000 0.980 7 Q CA -0.180 55.628 55.803 0.009 0.000 0.924 7 Q CB 1.430 30.160 28.738 -0.014 0.000 1.209 7 Q HN 0.754 nan 8.270 nan 0.000 0.445 8 W N 2.857 124.116 121.300 -0.068 0.000 2.313 8 W HA 0.228 4.887 4.660 -0.000 0.000 0.328 8 W C -0.651 175.843 176.519 -0.041 0.000 1.197 8 W CA -0.780 56.550 57.345 -0.025 0.000 1.235 8 W CB 1.503 30.979 29.460 0.026 0.000 1.158 8 W HN 0.520 nan 8.180 nan 0.000 0.578 9 c N 5.417 123.913 118.600 -0.173 0.000 2.264 9 c HA 0.737 5.306 4.570 -0.000 0.000 0.324 9 c C 0.359 174.500 174.090 0.086 0.000 1.267 9 c CA -0.313 55.985 56.329 -0.051 0.000 1.618 9 c CB -0.803 41.617 42.510 -0.151 0.000 2.278 9 c HN 0.588 nan 8.230 nan 0.000 0.499 10 A N 4.392 127.256 122.820 0.075 0.000 2.295 10 A HA 0.654 4.974 4.320 -0.000 0.000 0.318 10 A C 0.230 177.827 177.584 0.021 0.000 1.134 10 A CA -0.320 51.754 52.037 0.062 0.000 0.827 10 A CB 0.842 19.847 19.000 0.009 0.000 1.136 10 A HN 0.896 nan 8.150 nan 0.000 0.493 11 V N 1.532 121.460 119.914 0.023 0.000 3.085 11 V HA 0.310 4.430 4.120 -0.000 0.000 0.345 11 V C 0.147 176.244 176.094 0.005 0.000 1.397 11 V CA 0.864 63.169 62.300 0.007 0.000 1.165 11 V CB -1.450 30.382 31.823 0.016 0.000 1.153 11 V HN 1.158 nan 8.190 nan 0.000 0.495 12 S N -2.438 113.269 115.700 0.011 0.000 2.686 12 S HA 0.234 4.704 4.470 -0.000 0.000 0.273 12 S C -0.043 174.571 174.600 0.024 0.000 1.060 12 S CA -0.659 57.546 58.200 0.009 0.000 0.845 12 S CB 1.558 64.759 63.200 0.003 0.000 1.086 12 S HN -0.143 nan 8.310 nan 0.000 0.461 13 Q N 0.280 120.099 119.800 0.031 0.000 2.096 13 Q HA 0.013 4.353 4.340 -0.000 0.000 0.204 13 Q C -0.959 175.076 176.000 0.058 0.000 0.982 13 Q CA 2.222 58.058 55.803 0.054 0.000 0.850 13 Q CB -1.927 26.842 28.738 0.052 0.000 0.901 13 Q HN 0.608 nan 8.270 nan 0.000 0.422 14 P HA -0.125 nan 4.420 nan 0.000 0.216 14 P C 1.077 178.400 177.300 0.039 0.000 1.150 14 P CA 1.215 64.342 63.100 0.046 0.000 0.837 14 P CB -0.030 31.694 31.700 0.040 0.000 0.786 15 E N -0.493 119.722 120.200 0.025 0.000 2.047 15 E HA -0.126 4.223 4.350 -0.000 0.000 0.191 15 E C 2.110 178.691 176.600 -0.032 0.000 0.987 15 E CA 1.160 57.562 56.400 0.004 0.000 0.799 15 E CB -0.568 29.140 29.700 0.012 0.000 0.752 15 E HN 0.121 nan 8.360 nan 0.000 0.449 16 A N 1.128 123.924 122.820 -0.039 0.000 1.908 16 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 16 A C 2.410 179.903 177.584 -0.152 0.000 1.181 16 A CA 2.108 54.048 52.037 -0.161 0.000 0.627 16 A CB -0.998 18.004 19.000 0.004 0.000 0.818 16 A HN 0.191 nan 8.150 nan 0.000 0.445 17 T N -0.525 114.083 114.554 0.089 0.000 2.746 17 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 17 T C 1.988 176.770 174.700 0.136 0.000 1.039 17 T CA 1.720 63.940 62.100 0.199 0.000 1.142 17 T CB -0.174 68.781 68.868 0.146 0.000 0.866 17 T HN 0.603 nan 8.240 nan 0.000 0.444 18 K N 0.125 120.573 120.400 0.079 0.000 2.057 18 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 18 K C 2.664 179.325 176.600 0.101 0.000 1.050 18 K CA 1.140 57.502 56.287 0.125 0.000 0.935 18 K CB -0.502 32.048 32.500 0.083 0.000 0.715 18 K HN 0.354 nan 8.250 nan 0.000 0.439 19 c N 0.624 119.207 118.600 -0.028 0.000 2.425 19 c HA -0.097 4.473 4.570 -0.000 0.000 0.277 19 c C 2.313 176.325 174.090 -0.131 0.000 1.280 19 c CA 0.574 56.867 56.329 -0.060 0.000 1.744 19 c CB -1.236 41.136 42.510 -0.230 0.000 1.989 19 c HN 0.508 nan 8.230 nan 0.000 0.491 20 F N 0.979 120.950 119.950 0.034 0.000 2.259 20 F HA -0.023 4.504 4.527 -0.001 0.000 0.298 20 F C 2.602 178.346 175.800 -0.094 0.000 1.088 20 F CA 1.347 59.331 58.000 -0.027 0.000 1.358 20 F CB -0.889 38.101 39.000 -0.017 0.000 1.040 20 F HN 0.354 nan 8.300 nan 0.000 0.505 21 Q N -1.524 118.301 119.800 0.043 0.000 2.172 21 Q HA -0.206 4.133 4.340 -0.000 0.000 0.200 21 Q C 2.036 177.682 176.000 -0.589 0.000 0.964 21 Q CA 1.171 56.863 55.803 -0.185 0.000 0.855 21 Q CB -0.470 28.221 28.738 -0.079 0.000 0.918 21 Q HN 0.499 nan 8.270 nan 0.000 0.444 22 W N 2.179 123.008 121.300 -0.785 0.000 2.379 22 W HA -0.193 4.467 4.660 -0.000 0.000 0.307 22 W C 2.103 178.312 176.519 -0.516 0.000 1.200 22 W CA 1.675 58.467 57.345 -0.923 0.000 1.297 22 W CB -0.609 28.608 29.460 -0.405 0.000 1.140 22 W HN 0.163 nan 8.180 nan 0.000 0.507 23 Q N 0.307 119.977 119.800 -0.217 0.000 2.061 23 Q HA -0.260 4.080 4.340 -0.000 0.000 0.204 23 Q C 2.306 178.210 176.000 -0.160 0.000 0.984 23 Q CA 2.597 58.267 55.803 -0.222 0.000 0.846 23 Q CB -0.336 28.353 28.738 -0.081 0.000 0.902 23 Q HN 0.281 nan 8.270 nan 0.000 0.421 24 R N -0.005 120.415 120.500 -0.134 0.000 2.096 24 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 24 R C 2.147 178.373 176.300 -0.123 0.000 1.127 24 R CA 1.436 57.472 56.100 -0.107 0.000 0.968 24 R CB -0.250 29.995 30.300 -0.091 0.000 0.861 24 R HN 0.402 nan 8.270 nan 0.000 0.440 25 N N -0.040 118.515 118.700 -0.241 0.000 2.250 25 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 25 N C 1.707 177.253 175.510 0.060 0.000 1.017 25 N CA 0.950 53.888 53.050 -0.188 0.000 0.866 25 N CB 0.073 38.155 38.487 -0.674 0.000 0.985 25 N HN 0.133 nan 8.380 nan 0.000 0.429 26 M N 1.030 120.635 119.600 0.007 0.000 2.117 26 M HA -0.074 4.406 4.480 -0.000 0.000 0.262 26 M C 2.046 178.376 176.300 0.050 0.000 1.065 26 M CA 1.145 56.507 55.300 0.103 0.000 1.114 26 M CB -1.048 31.508 32.600 -0.074 0.000 1.361 26 M HN 0.080 nan 8.290 nan 0.000 0.408 27 R N -0.643 119.851 120.500 -0.011 0.000 2.083 27 R HA -0.132 4.207 4.340 -0.000 0.000 0.237 27 R C 2.426 178.738 176.300 0.021 0.000 1.137 27 R CA 1.397 57.493 56.100 -0.007 0.000 0.951 27 R CB -0.314 29.970 30.300 -0.026 0.000 0.851 27 R HN 0.325 nan 8.270 nan 0.000 0.434 28 R N 0.631 121.153 120.500 0.037 0.000 2.091 28 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 28 R C 1.900 178.244 176.300 0.072 0.000 1.136 28 R CA 1.883 58.016 56.100 0.055 0.000 0.959 28 R CB -0.093 30.250 30.300 0.073 0.000 0.856 28 R HN 0.259 nan 8.270 nan 0.000 0.437 29 V N -2.470 117.509 119.914 0.109 0.000 3.633 29 V HA 0.251 4.371 4.120 -0.000 0.000 0.283 29 V C 0.040 176.156 176.094 0.037 0.000 1.305 29 V CA -0.020 62.325 62.300 0.075 0.000 1.153 29 V CB -0.269 31.599 31.823 0.075 0.000 0.950 29 V HN 0.271 nan 8.190 nan 0.000 0.432 30 R N 0.395 120.915 120.500 0.033 0.000 3.531 30 R HA -0.117 4.222 4.340 -0.000 0.000 0.280 30 R C 0.607 176.913 176.300 0.010 0.000 1.130 30 R CA 0.961 57.070 56.100 0.014 0.000 0.757 30 R CB -2.016 28.288 30.300 0.007 0.000 1.218 30 R HN 0.909 nan 8.270 nan 0.000 0.454 31 G N -0.584 108.229 108.800 0.022 0.000 2.642 31 G HA2 0.676 4.636 3.960 -0.000 0.000 0.291 31 G HA3 0.676 4.636 3.960 -0.000 0.000 0.291 31 G C -2.353 172.543 174.900 -0.006 0.000 1.345 31 G CA -1.387 43.721 45.100 0.015 0.000 1.043 31 G HN -0.009 nan 8.290 nan 0.000 0.528 32 P HA 0.183 nan 4.420 nan 0.000 0.265 32 P C -2.238 175.012 177.300 -0.084 0.000 1.193 32 P CA -0.537 62.539 63.100 -0.040 0.000 0.765 32 P CB 0.579 32.256 31.700 -0.037 0.000 0.823 33 P HA 0.138 nan 4.420 nan 0.000 0.278 33 P C -1.054 176.134 177.300 -0.188 0.000 1.238 33 P CA 0.008 63.033 63.100 -0.125 0.000 0.794 33 P CB 1.105 32.759 31.700 -0.077 0.000 0.955 34 V N 1.459 121.206 119.914 -0.278 0.000 2.709 34 V HA 0.538 4.658 4.120 -0.000 0.000 0.308 34 V C -0.604 175.358 176.094 -0.221 0.000 1.062 34 V CA -0.421 61.672 62.300 -0.346 0.000 0.901 34 V CB 2.107 33.437 31.823 -0.822 0.000 1.003 34 V HN 0.732 nan 8.190 nan 0.000 0.425 35 S N 4.679 120.311 115.700 -0.113 0.000 2.648 35 S HA 0.786 5.256 4.470 -0.000 0.000 0.305 35 S C -0.706 173.889 174.600 -0.008 0.000 1.094 35 S CA -0.431 57.748 58.200 -0.034 0.000 0.983 35 S CB 1.340 64.537 63.200 -0.004 0.000 1.101 35 S HN 1.002 nan 8.310 nan 0.000 0.514 36 c N 2.641 121.246 118.600 0.010 0.000 2.561 36 c HA 0.789 5.359 4.570 -0.000 0.000 0.319 36 c C -0.730 173.364 174.090 0.007 0.000 1.198 36 c CA -0.757 55.534 56.329 -0.063 0.000 1.665 36 c CB 0.565 42.795 42.510 -0.466 0.000 2.258 36 c HN 0.787 nan 8.230 nan 0.000 0.493 37 I N 2.746 123.313 120.570 -0.005 0.000 2.569 37 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 37 I C -0.563 175.558 176.117 0.007 0.000 1.088 37 I CA -0.306 61.006 61.300 0.020 0.000 1.047 37 I CB 1.246 39.250 38.000 0.007 0.000 1.237 37 I HN 0.490 nan 8.210 nan 0.000 0.421 38 K N 6.635 127.054 120.400 0.031 0.000 2.185 38 K HA 0.597 4.917 4.320 -0.000 0.000 0.269 38 K C -0.658 175.950 176.600 0.014 0.000 0.987 38 K CA -0.429 55.874 56.287 0.026 0.000 0.865 38 K CB 1.383 33.921 32.500 0.062 0.000 1.090 38 K HN 0.656 nan 8.250 nan 0.000 0.450 39 R N 1.332 121.832 120.500 0.000 0.000 3.045 39 R HA 0.350 4.689 4.340 -0.000 0.000 0.245 39 R C 0.023 176.314 176.300 -0.015 0.000 1.333 39 R CA -0.308 55.785 56.100 -0.013 0.000 1.036 39 R CB 0.849 31.129 30.300 -0.032 0.000 1.340 39 R HN 0.553 nan 8.270 nan 0.000 0.488 40 D N -1.172 119.212 120.400 -0.026 0.000 2.473 40 D HA 0.157 4.797 4.640 -0.000 0.000 0.230 40 D C -0.563 175.716 176.300 -0.036 0.000 1.097 40 D CA 0.521 54.505 54.000 -0.027 0.000 0.861 40 D CB 0.771 41.556 40.800 -0.025 0.000 1.114 40 D HN 0.410 nan 8.370 nan 0.000 0.500 41 S N -0.712 114.952 115.700 -0.059 0.000 2.579 41 S HA 0.454 4.924 4.470 -0.000 0.000 0.272 41 S C -2.534 171.975 174.600 -0.151 0.000 1.141 41 S CA -1.064 57.083 58.200 -0.089 0.000 0.843 41 S CB 2.653 65.779 63.200 -0.123 0.000 1.122 41 S HN -0.363 nan 8.310 nan 0.000 0.468 42 P HA -0.068 nan 4.420 nan 0.000 0.216 42 P C 1.470 178.565 177.300 -0.343 0.000 1.150 42 P CA 0.642 63.525 63.100 -0.362 0.000 0.843 42 P CB -0.007 31.236 31.700 -0.761 0.000 0.787 43 I N -0.550 119.825 120.570 -0.325 0.000 2.252 43 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 43 I C 2.129 178.115 176.117 -0.218 0.000 1.102 43 I CA 1.677 62.818 61.300 -0.265 0.000 1.385 43 I CB -0.906 36.985 38.000 -0.182 0.000 1.064 43 I HN -0.081 nan 8.210 nan 0.000 0.414 44 Q N -0.678 119.030 119.800 -0.153 0.000 2.096 44 Q HA -0.255 4.084 4.340 -0.000 0.000 0.204 44 Q C 2.499 178.434 176.000 -0.110 0.000 0.982 44 Q CA 2.191 57.933 55.803 -0.101 0.000 0.850 44 Q CB -0.393 28.301 28.738 -0.072 0.000 0.901 44 Q HN 0.582 nan 8.270 nan 0.000 0.422 45 c N 0.218 118.738 118.600 -0.132 0.000 2.425 45 c HA -0.126 4.444 4.570 -0.000 0.000 0.277 45 c C 2.507 176.503 174.090 -0.156 0.000 1.280 45 c CA 0.188 56.438 56.329 -0.131 0.000 1.744 45 c CB -0.827 41.602 42.510 -0.137 0.000 1.989 45 c HN 0.505 nan 8.230 nan 0.000 0.491 46 I N 0.926 121.365 120.570 -0.218 0.000 2.226 46 I HA -0.216 3.953 4.170 -0.000 0.000 0.245 46 I C 2.559 178.554 176.117 -0.203 0.000 1.100 46 I CA 1.693 62.827 61.300 -0.276 0.000 1.374 46 I CB -1.513 36.188 38.000 -0.499 0.000 1.057 46 I HN 0.558 nan 8.210 nan 0.000 0.413 47 Q N 0.726 120.429 119.800 -0.162 0.000 2.020 47 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 47 Q C 2.453 178.474 176.000 0.034 0.000 0.982 47 Q CA 1.860 57.693 55.803 0.049 0.000 0.838 47 Q CB -0.367 28.411 28.738 0.068 0.000 0.899 47 Q HN 0.521 nan 8.270 nan 0.000 0.423 48 A N 1.376 124.184 122.820 -0.020 0.000 1.917 48 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 48 A C 2.086 179.654 177.584 -0.027 0.000 1.182 48 A CA 1.525 53.547 52.037 -0.023 0.000 0.633 48 A CB -0.798 18.176 19.000 -0.044 0.000 0.819 48 A HN 0.340 nan 8.150 nan 0.000 0.448 49 I N -0.658 119.884 120.570 -0.048 0.000 2.439 49 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 49 I C 2.863 178.976 176.117 -0.007 0.000 1.139 49 I CA 0.815 62.084 61.300 -0.051 0.000 1.438 49 I CB -0.293 37.653 38.000 -0.090 0.000 1.085 49 I HN 0.368 nan 8.210 nan 0.000 0.427 50 A N 1.185 124.028 122.820 0.039 0.000 1.930 50 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 50 A C 1.765 179.373 177.584 0.041 0.000 1.175 50 A CA 1.295 53.379 52.037 0.078 0.000 0.627 50 A CB -0.466 18.654 19.000 0.201 0.000 0.815 50 A HN 0.608 nan 8.150 nan 0.000 0.443 51 E N -0.508 119.712 120.200 0.033 0.000 2.411 51 E HA 0.157 4.507 4.350 -0.000 0.000 0.204 51 E C -0.458 176.145 176.600 0.004 0.000 1.059 51 E CA -0.364 56.045 56.400 0.016 0.000 1.112 51 E CB -0.502 29.209 29.700 0.018 0.000 1.168 51 E HN 0.434 nan 8.360 nan 0.000 0.445 52 N N 1.528 120.227 118.700 -0.002 0.000 2.693 52 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 52 N C 0.388 175.891 175.510 -0.012 0.000 1.119 52 N CA 0.536 53.581 53.050 -0.009 0.000 0.717 52 N CB -0.447 38.037 38.487 -0.006 0.000 1.071 52 N HN 0.375 nan 8.380 nan 0.000 0.555 53 R N -0.500 119.992 120.500 -0.014 0.000 2.280 53 R HA 0.316 4.656 4.340 -0.000 0.000 0.195 53 R C 0.944 177.229 176.300 -0.025 0.000 0.935 53 R CA 0.773 56.865 56.100 -0.014 0.000 1.033 53 R CB 0.539 30.833 30.300 -0.010 0.000 0.964 53 R HN 0.326 nan 8.270 nan 0.000 0.489 54 A N -0.006 122.789 122.820 -0.043 0.000 2.599 54 A HA 0.487 4.807 4.320 -0.000 0.000 0.290 54 A C -0.851 176.678 177.584 -0.091 0.000 1.101 54 A CA -0.693 51.302 52.037 -0.071 0.000 0.674 54 A CB 1.162 20.103 19.000 -0.098 0.000 1.277 54 A HN -0.052 nan 8.150 nan 0.000 0.419 55 D N -0.550 119.771 120.400 -0.132 0.000 2.482 55 D HA 0.439 5.079 4.640 -0.000 0.000 0.251 55 D C 0.580 176.738 176.300 -0.236 0.000 1.073 55 D CA 1.384 55.302 54.000 -0.137 0.000 0.892 55 D CB 1.102 41.850 40.800 -0.086 0.000 1.202 55 D HN 0.859 nan 8.370 nan 0.000 0.496 56 A N 0.339 122.890 122.820 -0.447 0.000 2.594 56 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 56 A C -1.550 175.427 177.584 -1.011 0.000 1.105 56 A CA -0.639 50.975 52.037 -0.705 0.000 0.694 56 A CB 2.441 20.888 19.000 -0.921 0.000 1.291 56 A HN -0.044 nan 8.150 nan 0.000 0.410 57 V N -0.077 119.400 119.914 -0.728 0.000 3.108 57 V HA 0.633 4.753 4.120 -0.000 0.000 0.287 57 V C -1.015 175.061 176.094 -0.031 0.000 1.436 57 V CA -0.194 61.851 62.300 -0.424 0.000 1.001 57 V CB 2.404 34.080 31.823 -0.246 0.000 1.141 57 V HN 1.176 nan 8.190 nan 0.000 0.443 58 T N 6.982 121.661 114.554 0.208 0.000 2.837 58 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 58 T C -0.543 174.284 174.700 0.211 0.000 0.984 58 T CA -0.242 62.055 62.100 0.328 0.000 1.049 58 T CB 0.888 70.041 68.868 0.476 0.000 0.947 58 T HN 0.551 nan 8.240 nan 0.000 0.472 59 L N 2.006 123.354 121.223 0.207 0.000 2.388 59 L HA 0.494 4.834 4.340 -0.000 0.000 0.264 59 L C -0.111 176.771 176.870 0.020 0.000 0.998 59 L CA -1.279 53.628 54.840 0.112 0.000 0.817 59 L CB 2.246 44.369 42.059 0.107 0.000 1.338 59 L HN 0.578 nan 8.230 nan 0.000 0.414 60 D N 0.816 121.122 120.400 -0.158 0.000 2.382 60 D HA 0.136 4.775 4.640 -0.000 0.000 0.240 60 D C 1.302 177.645 176.300 0.072 0.000 1.146 60 D CA 0.578 54.297 54.000 -0.467 0.000 0.897 60 D CB 1.750 42.456 40.800 -0.156 0.000 1.197 60 D HN 0.614 nan 8.370 nan 0.000 0.432 61 G N 1.758 110.657 108.800 0.165 0.000 2.475 61 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 61 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 61 G C 1.399 176.387 174.900 0.146 0.000 1.125 61 G CA 0.678 45.896 45.100 0.196 0.000 0.755 61 G HN 0.630 nan 8.290 nan 0.000 0.565 62 G N -0.173 108.685 108.800 0.096 0.000 2.470 62 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.220 62 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.220 62 G C 1.289 176.086 174.900 -0.171 0.000 1.121 62 G CA 0.397 45.464 45.100 -0.055 0.000 0.766 62 G HN 0.409 nan 8.290 nan 0.000 0.553 63 F N 0.047 120.045 119.950 0.080 0.000 2.749 63 F HA 0.328 4.854 4.527 -0.001 0.000 0.300 63 F C 2.188 178.020 175.800 0.053 0.000 1.103 63 F CA -0.596 57.432 58.000 0.046 0.000 1.342 63 F CB 0.299 39.304 39.000 0.008 0.000 1.098 63 F HN -0.022 nan 8.300 nan 0.000 0.586 64 I N -0.447 120.263 120.570 0.234 0.000 2.142 64 I HA -0.345 3.825 4.170 -0.000 0.000 0.240 64 I C 2.411 178.634 176.117 0.177 0.000 1.078 64 I CA 1.748 63.160 61.300 0.188 0.000 1.343 64 I CB -1.336 36.774 38.000 0.184 0.000 1.046 64 I HN 0.177 nan 8.210 nan 0.000 0.405 65 Y N 2.386 122.730 120.300 0.074 0.000 2.165 65 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 65 Y C 2.591 178.535 175.900 0.073 0.000 1.155 65 Y CA 1.728 59.864 58.100 0.060 0.000 1.164 65 Y CB -0.244 38.238 38.460 0.038 0.000 0.978 65 Y HN 0.194 nan 8.280 nan 0.000 0.513 66 E N 0.254 120.443 120.200 -0.019 0.000 2.023 66 E HA -0.248 4.101 4.350 -0.000 0.000 0.196 66 E C 2.450 179.028 176.600 -0.036 0.000 1.003 66 E CA 1.371 57.733 56.400 -0.063 0.000 0.809 66 E CB -0.895 28.846 29.700 0.068 0.000 0.755 66 E HN 0.531 nan 8.360 nan 0.000 0.449 67 A N 0.989 123.809 122.820 0.001 0.000 2.024 67 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 67 A C 2.353 179.961 177.584 0.040 0.000 1.164 67 A CA 1.831 53.860 52.037 -0.014 0.000 0.643 67 A CB -0.835 18.156 19.000 -0.015 0.000 0.806 67 A HN 0.331 nan 8.150 nan 0.000 0.451 68 G N -1.372 107.428 108.800 -0.001 0.000 2.712 68 G HA2 0.308 4.268 3.960 -0.000 0.000 0.212 68 G HA3 0.308 4.268 3.960 -0.000 0.000 0.212 68 G C 0.533 175.407 174.900 -0.043 0.000 1.142 68 G CA 0.042 45.139 45.100 -0.004 0.000 0.789 68 G HN 0.305 nan 8.290 nan 0.000 0.535 69 L N 0.526 121.694 121.223 -0.092 0.000 2.479 69 L HA 0.641 4.980 4.340 -0.000 0.000 0.249 69 L C 0.929 177.793 176.870 -0.011 0.000 1.178 69 L CA -0.887 53.892 54.840 -0.100 0.000 0.811 69 L CB 0.846 42.798 42.059 -0.179 0.000 1.187 69 L HN 0.092 nan 8.230 nan 0.000 0.480 70 A N 1.498 124.281 122.820 -0.062 0.000 2.322 70 A HA 0.548 4.867 4.320 -0.000 0.000 0.269 70 A C -1.543 175.890 177.584 -0.251 0.000 1.094 70 A CA -0.748 51.218 52.037 -0.118 0.000 0.807 70 A CB -0.255 18.689 19.000 -0.094 0.000 1.047 70 A HN 0.731 nan 8.150 nan 0.000 0.487 71 P HA -0.101 nan 4.420 nan 0.000 0.224 71 P C 0.673 177.804 177.300 -0.282 0.000 1.157 71 P CA 1.068 63.950 63.100 -0.364 0.000 0.799 71 P CB -0.100 31.363 31.700 -0.395 0.000 0.809 72 Y N 2.419 122.699 120.300 -0.033 0.000 1.997 72 Y HA -0.243 4.307 4.550 -0.000 0.000 0.265 72 Y C 1.584 177.466 175.900 -0.030 0.000 1.193 72 Y CA 1.359 59.439 58.100 -0.032 0.000 1.106 72 Y CB -1.733 36.706 38.460 -0.035 0.000 0.940 72 Y HN -0.021 nan 8.280 nan 0.000 0.494 73 K N -0.297 120.182 120.400 0.131 0.000 3.071 73 K HA -0.207 4.113 4.320 -0.000 0.000 0.265 73 K C -0.713 175.921 176.600 0.057 0.000 1.060 73 K CA 0.453 56.775 56.287 0.059 0.000 0.767 73 K CB -2.487 30.026 32.500 0.021 0.000 1.241 73 K HN 0.308 nan 8.250 nan 0.000 0.486 74 L N 0.965 122.230 121.223 0.070 0.000 2.439 74 L HA 0.385 4.725 4.340 -0.000 0.000 0.261 74 L C 0.973 177.867 176.870 0.041 0.000 1.153 74 L CA -0.482 54.383 54.840 0.042 0.000 0.808 74 L CB 0.646 42.719 42.059 0.023 0.000 1.126 74 L HN 0.236 nan 8.230 nan 0.000 0.460 75 R N 1.808 122.331 120.500 0.039 0.000 2.795 75 R HA 0.600 4.939 4.340 -0.000 0.000 0.275 75 R C -2.999 173.337 176.300 0.059 0.000 0.981 75 R CA -1.975 54.155 56.100 0.050 0.000 0.917 75 R CB 1.978 32.305 30.300 0.044 0.000 1.202 75 R HN 0.236 nan 8.270 nan 0.000 0.469 76 P HA 0.008 nan 4.420 nan 0.000 0.276 76 P C 0.562 177.917 177.300 0.091 0.000 1.230 76 P CA -0.362 62.798 63.100 0.101 0.000 0.776 76 P CB 1.583 33.356 31.700 0.122 0.000 0.888 77 V N -0.011 119.970 119.914 0.113 0.000 3.572 77 V HA 0.631 4.750 4.120 -0.000 0.000 0.260 77 V C 0.548 176.729 176.094 0.144 0.000 1.324 77 V CA 0.456 62.819 62.300 0.106 0.000 1.068 77 V CB -0.255 31.638 31.823 0.116 0.000 0.837 77 V HN 0.635 nan 8.190 nan 0.000 0.450 78 A N 0.051 123.004 122.820 0.221 0.000 2.547 78 A HA 0.940 5.259 4.320 -0.000 0.000 0.297 78 A C -0.599 177.192 177.584 0.345 0.000 1.056 78 A CA 0.007 52.233 52.037 0.315 0.000 0.688 78 A CB 1.554 20.829 19.000 0.458 0.000 1.282 78 A HN 1.320 nan 8.150 nan 0.000 0.400 79 A N 1.401 124.418 122.820 0.330 0.000 2.337 79 A HA 0.720 5.039 4.320 -0.000 0.000 0.329 79 A C -0.121 177.622 177.584 0.266 0.000 1.146 79 A CA -0.531 51.675 52.037 0.282 0.000 0.800 79 A CB 0.487 19.589 19.000 0.171 0.000 1.220 79 A HN 0.815 nan 8.150 nan 0.000 0.472 80 E N 0.350 120.642 120.200 0.153 0.000 2.383 80 E HA 0.360 4.710 4.350 -0.000 0.000 0.264 80 E C -0.790 175.465 176.600 -0.574 0.000 1.050 80 E CA -0.141 56.138 56.400 -0.202 0.000 0.896 80 E CB 1.097 30.642 29.700 -0.258 0.000 0.982 80 E HN 0.351 nan 8.360 nan 0.000 0.424 81 V N 3.277 122.766 119.914 -0.708 0.000 2.513 81 V HA 0.300 4.420 4.120 -0.000 0.000 0.299 81 V C -0.871 174.737 176.094 -0.809 0.000 1.035 81 V CA -0.545 61.369 62.300 -0.643 0.000 0.889 81 V CB 0.524 32.136 31.823 -0.351 0.000 0.988 81 V HN 0.538 nan 8.190 nan 0.000 0.440 82 Y N 1.496 121.646 120.300 -0.250 0.000 2.833 82 Y HA 0.887 5.437 4.550 -0.000 0.000 0.323 82 Y C 1.131 176.892 175.900 -0.231 0.000 1.220 82 Y CA 0.010 57.943 58.100 -0.278 0.000 1.174 82 Y CB 0.588 38.892 38.460 -0.260 0.000 1.404 82 Y HN 0.907 nan 8.280 nan 0.000 0.607 83 G N 0.117 108.913 108.800 -0.006 0.000 2.498 83 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.251 83 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.251 83 G C -0.275 174.574 174.900 -0.086 0.000 1.170 83 G CA -0.047 45.020 45.100 -0.054 0.000 0.944 83 G HN 1.242 nan 8.290 nan 0.000 0.567 84 T N -2.906 111.602 114.554 -0.077 0.000 2.887 84 T HA 0.730 5.080 4.350 -0.000 0.000 0.292 84 T C 0.851 175.506 174.700 -0.075 0.000 1.087 84 T CA 0.485 62.536 62.100 -0.081 0.000 1.009 84 T CB 2.206 71.035 68.868 -0.065 0.000 1.203 84 T HN 0.642 nan 8.240 nan 0.000 0.518 85 E N -0.051 120.106 120.200 -0.071 0.000 2.209 85 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 85 E C 2.018 178.594 176.600 -0.041 0.000 0.993 85 E CA 0.929 57.294 56.400 -0.058 0.000 0.819 85 E CB -0.057 29.614 29.700 -0.048 0.000 0.745 85 E HN 0.402 nan 8.360 nan 0.000 0.477 86 R N 0.825 121.302 120.500 -0.038 0.000 2.061 86 R HA -0.021 4.319 4.340 -0.000 0.000 0.230 86 R C 0.662 176.950 176.300 -0.021 0.000 1.140 86 R CA 1.241 57.325 56.100 -0.026 0.000 0.940 86 R CB 0.041 30.325 30.300 -0.026 0.000 0.839 86 R HN 0.133 nan 8.270 nan 0.000 0.429 87 Q N 0.478 120.263 119.800 -0.025 0.000 2.571 87 Q HA 0.349 4.688 4.340 -0.000 0.000 0.243 87 Q C -2.474 173.508 176.000 -0.031 0.000 1.055 87 Q CA -1.959 53.835 55.803 -0.015 0.000 0.815 87 Q CB 1.963 30.701 28.738 0.001 0.000 1.151 87 Q HN 0.047 nan 8.270 nan 0.000 0.519 88 P HA 0.167 nan 4.420 nan 0.000 0.278 88 P C -0.919 176.335 177.300 -0.076 0.000 1.238 88 P CA -0.382 62.675 63.100 -0.070 0.000 0.794 88 P CB 0.751 32.414 31.700 -0.062 0.000 0.955 89 R N -0.909 119.511 120.500 -0.134 0.000 2.626 89 R HA 0.550 4.890 4.340 -0.000 0.000 0.274 89 R C -0.661 175.504 176.300 -0.226 0.000 1.031 89 R CA -0.778 55.194 56.100 -0.212 0.000 0.898 89 R CB 0.373 30.416 30.300 -0.429 0.000 1.222 89 R HN 0.338 nan 8.270 nan 0.000 0.455 90 T N -1.178 113.300 114.554 -0.128 0.000 3.240 90 T HA 0.226 4.576 4.350 -0.000 0.000 0.248 90 T C 0.091 174.854 174.700 0.105 0.000 0.929 90 T CA -0.406 61.664 62.100 -0.049 0.000 0.939 90 T CB -0.813 68.068 68.868 0.021 0.000 1.114 90 T HN 0.791 nan 8.240 nan 0.000 0.558 91 H N -1.002 118.154 119.070 0.143 0.000 3.042 91 H HA 0.527 5.082 4.556 -0.001 0.000 0.346 91 H C -1.822 173.595 175.328 0.149 0.000 1.294 91 H CA -1.248 54.857 56.048 0.096 0.000 1.141 91 H CB 0.896 30.579 29.762 -0.131 0.000 1.872 91 H HN 0.268 nan 8.280 nan 0.000 0.541 92 Y N -0.632 119.660 120.300 -0.015 0.000 2.669 92 Y HA 0.659 5.209 4.550 -0.001 0.000 0.335 92 Y C -1.884 173.849 175.900 -0.279 0.000 1.116 92 Y CA -1.621 56.355 58.100 -0.206 0.000 1.081 92 Y CB 0.886 39.122 38.460 -0.374 0.000 1.297 92 Y HN 0.492 nan 8.280 nan 0.000 0.484 93 Y N 0.831 121.136 120.300 0.009 0.000 2.360 93 Y HA 0.716 5.266 4.550 -0.000 0.000 0.337 93 Y C 0.103 176.029 175.900 0.043 0.000 1.039 93 Y CA -1.103 56.970 58.100 -0.045 0.000 1.109 93 Y CB 1.894 40.333 38.460 -0.034 0.000 1.201 93 Y HN 0.891 nan 8.280 nan 0.000 0.458 94 A N 3.525 126.460 122.820 0.192 0.000 2.309 94 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 94 A C -0.349 177.396 177.584 0.269 0.000 1.206 94 A CA -0.414 51.755 52.037 0.220 0.000 0.850 94 A CB -0.369 18.724 19.000 0.156 0.000 1.118 94 A HN 0.710 nan 8.150 nan 0.000 0.523 95 V N -0.799 119.260 119.914 0.242 0.000 3.126 95 V HA 0.965 5.085 4.120 -0.000 0.000 0.314 95 V C -0.015 176.205 176.094 0.210 0.000 1.138 95 V CA -0.610 61.821 62.300 0.218 0.000 1.034 95 V CB 1.627 33.545 31.823 0.158 0.000 1.075 95 V HN 1.537 nan 8.190 nan 0.000 0.442 96 A N 1.717 124.637 122.820 0.166 0.000 2.285 96 A HA 0.810 5.130 4.320 -0.000 0.000 0.310 96 A C -0.635 176.948 177.584 -0.002 0.000 1.266 96 A CA -0.576 51.508 52.037 0.077 0.000 0.832 96 A CB 0.969 20.066 19.000 0.161 0.000 1.163 96 A HN 1.196 nan 8.150 nan 0.000 0.499 97 V N 3.498 123.377 119.914 -0.058 0.000 2.472 97 V HA 0.643 4.762 4.120 -0.000 0.000 0.290 97 V C 0.294 176.406 176.094 0.031 0.000 1.037 97 V CA -0.279 62.018 62.300 -0.005 0.000 0.908 97 V CB 1.140 32.951 31.823 -0.019 0.000 0.985 97 V HN 1.047 nan 8.190 nan 0.000 0.454 98 V N 1.562 121.531 119.914 0.092 0.000 3.130 98 V HA 0.709 4.829 4.120 -0.000 0.000 0.310 98 V C -0.614 175.565 176.094 0.141 0.000 1.158 98 V CA -1.295 61.069 62.300 0.107 0.000 1.029 98 V CB 2.246 34.082 31.823 0.021 0.000 1.057 98 V HN 0.613 nan 8.190 nan 0.000 0.436 99 K N 1.601 122.046 120.400 0.075 0.000 2.326 99 K HA 0.302 4.622 4.320 -0.000 0.000 0.275 99 K C -0.160 176.364 176.600 -0.128 0.000 1.018 99 K CA -0.151 56.092 56.287 -0.074 0.000 0.962 99 K CB 1.042 33.488 32.500 -0.090 0.000 0.953 99 K HN 0.852 nan 8.250 nan 0.000 0.475 100 K N -0.020 120.271 120.400 -0.182 0.000 2.382 100 K HA 0.123 4.443 4.320 -0.000 0.000 0.275 100 K C 0.829 177.349 176.600 -0.133 0.000 1.009 100 K CA 1.079 57.279 56.287 -0.145 0.000 0.970 100 K CB 0.282 32.699 32.500 -0.138 0.000 0.934 100 K HN 0.743 nan 8.250 nan 0.000 0.479 101 G N 2.083 110.809 108.800 -0.122 0.000 2.259 101 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 101 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 101 G C 0.431 175.269 174.900 -0.103 0.000 1.001 101 G CA -0.194 44.847 45.100 -0.098 0.000 0.627 101 G HN 0.963 nan 8.290 nan 0.000 0.501 102 G N 0.122 108.828 108.800 -0.156 0.000 2.634 102 G HA2 0.539 4.499 3.960 -0.000 0.000 0.255 102 G HA3 0.539 4.499 3.960 -0.000 0.000 0.255 102 G C 1.109 175.870 174.900 -0.231 0.000 1.205 102 G CA 1.091 46.084 45.100 -0.178 0.000 0.884 102 G HN 1.409 nan 8.290 nan 0.000 0.549 103 S N -1.154 114.453 115.700 -0.154 0.000 2.559 103 S HA 0.206 4.676 4.470 -0.000 0.000 0.226 103 S C 0.567 175.111 174.600 -0.092 0.000 1.030 103 S CA -0.474 57.661 58.200 -0.108 0.000 0.956 103 S CB -0.183 63.008 63.200 -0.015 0.000 0.900 103 S HN 0.711 nan 8.310 nan 0.000 0.510 104 F N 3.012 122.958 119.950 -0.008 0.000 2.518 104 F HA 0.668 5.195 4.527 -0.001 0.000 0.359 104 F C 0.332 176.131 175.800 -0.003 0.000 1.118 104 F CA -0.753 57.243 58.000 -0.006 0.000 1.287 104 F CB 0.354 39.349 39.000 -0.008 0.000 1.132 104 F HN -0.059 nan 8.300 nan 0.000 0.587 105 Q N 2.799 122.703 119.800 0.173 0.000 2.286 105 Q HA 0.283 4.622 4.340 -0.000 0.000 0.250 105 Q C 1.025 177.123 176.000 0.163 0.000 1.021 105 Q CA -0.897 54.964 55.803 0.097 0.000 0.930 105 Q CB 1.222 29.991 28.738 0.052 0.000 1.266 105 Q HN 0.906 nan 8.270 nan 0.000 0.491 106 L N 1.669 122.955 121.223 0.104 0.000 2.187 106 L HA -0.206 4.133 4.340 -0.000 0.000 0.213 106 L C 1.356 178.185 176.870 -0.068 0.000 1.100 106 L CA 2.216 57.108 54.840 0.087 0.000 0.765 106 L CB -0.573 41.540 42.059 0.090 0.000 0.904 106 L HN 0.762 nan 8.230 nan 0.000 0.437 107 N N -1.573 117.069 118.700 -0.096 0.000 2.398 107 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 107 N C -0.019 175.316 175.510 -0.292 0.000 1.122 107 N CA 0.247 53.083 53.050 -0.357 0.000 0.866 107 N CB -0.021 38.501 38.487 0.058 0.000 0.970 107 N HN 0.499 nan 8.380 nan 0.000 0.462 108 E N 0.856 121.004 120.200 -0.085 0.000 3.582 108 E HA 0.198 4.547 4.350 -0.000 0.000 0.217 108 E C 0.143 176.711 176.600 -0.054 0.000 1.092 108 E CA -0.148 56.234 56.400 -0.031 0.000 1.365 108 E CB 0.522 30.261 29.700 0.064 0.000 1.278 108 E HN 0.356 nan 8.360 nan 0.000 0.439 109 L N 0.286 121.462 121.223 -0.079 0.000 2.616 109 L HA 0.114 4.453 4.340 -0.000 0.000 0.229 109 L C 1.157 177.815 176.870 -0.354 0.000 1.110 109 L CA 0.011 54.807 54.840 -0.074 0.000 0.884 109 L CB 0.290 42.485 42.059 0.226 0.000 1.115 109 L HN 0.341 nan 8.230 nan 0.000 0.481 110 Q N 0.920 120.362 119.800 -0.597 0.000 2.286 110 Q HA 0.070 4.410 4.340 -0.000 0.000 0.290 110 Q C 1.157 176.799 176.000 -0.597 0.000 1.049 110 Q CA 1.141 56.276 55.803 -1.112 0.000 0.923 110 Q CB 0.481 28.818 28.738 -0.668 0.000 1.183 110 Q HN 0.412 nan 8.270 nan 0.000 0.383 111 G N 3.103 111.565 108.800 -0.564 0.000 2.179 111 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 111 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 111 G C 0.099 174.917 174.900 -0.136 0.000 0.977 111 G CA 0.316 45.263 45.100 -0.255 0.000 0.641 111 G HN 0.526 nan 8.290 nan 0.000 0.533 112 L N -0.497 120.659 121.223 -0.112 0.000 2.567 112 L HA 0.568 4.908 4.340 -0.000 0.000 0.238 112 L C 0.816 177.748 176.870 0.103 0.000 1.168 112 L CA -0.715 54.087 54.840 -0.062 0.000 0.817 112 L CB 0.507 42.436 42.059 -0.217 0.000 1.409 112 L HN 0.007 nan 8.230 nan 0.000 0.502 113 K N 0.353 120.752 120.400 -0.001 0.000 2.182 113 K HA 0.413 4.733 4.320 -0.000 0.000 0.262 113 K C -0.768 175.741 176.600 -0.152 0.000 0.957 113 K CA -0.419 55.855 56.287 -0.021 0.000 0.842 113 K CB 1.846 34.329 32.500 -0.028 0.000 1.099 113 K HN 0.659 nan 8.250 nan 0.000 0.438 114 S N 0.402 115.936 115.700 -0.276 0.000 2.566 114 S HA 0.580 5.050 4.470 -0.000 0.000 0.298 114 S C -0.578 173.922 174.600 -0.166 0.000 1.083 114 S CA -0.850 57.109 58.200 -0.400 0.000 0.978 114 S CB 1.128 63.799 63.200 -0.881 0.000 1.073 114 S HN 0.614 nan 8.310 nan 0.000 0.491 115 c N 2.962 121.416 118.600 -0.243 0.000 2.340 115 c HA 0.663 5.232 4.570 -0.000 0.000 0.323 115 c C -0.241 173.791 174.090 -0.097 0.000 1.260 115 c CA -0.570 55.696 56.329 -0.105 0.000 1.464 115 c CB -0.419 41.968 42.510 -0.206 0.000 2.156 115 c HN 0.908 nan 8.230 nan 0.000 0.476 116 H N 0.974 120.119 119.070 0.125 0.000 2.679 116 H HA 0.266 4.822 4.556 -0.000 0.000 0.367 116 H C 0.921 176.318 175.328 0.115 0.000 1.162 116 H CA -0.098 56.081 56.048 0.220 0.000 1.181 116 H CB 2.100 32.060 29.762 0.329 0.000 1.693 116 H HN 0.698 nan 8.280 nan 0.000 0.538 117 T N -0.184 114.473 114.554 0.172 0.000 2.867 117 T HA 0.138 4.487 4.350 -0.000 0.000 0.268 117 T C 0.996 175.656 174.700 -0.067 0.000 1.057 117 T CA 0.680 62.730 62.100 -0.084 0.000 1.136 117 T CB 0.168 68.862 68.868 -0.290 0.000 0.874 117 T HN 0.829 nan 8.240 nan 0.000 0.466 118 G N 0.286 109.173 108.800 0.145 0.000 2.358 118 G HA2 0.387 4.347 3.960 -0.000 0.000 0.301 118 G HA3 0.387 4.347 3.960 -0.000 0.000 0.301 118 G C -1.688 173.351 174.900 0.230 0.000 1.539 118 G CA -0.825 44.413 45.100 0.230 0.000 0.893 118 G HN 0.433 nan 8.290 nan 0.000 0.636 119 L N 1.407 122.701 121.223 0.118 0.000 2.499 119 L HA 0.535 4.875 4.340 -0.000 0.000 0.273 119 L C 1.823 178.533 176.870 -0.267 0.000 1.195 119 L CA 2.691 57.278 54.840 -0.422 0.000 0.882 119 L CB 0.216 42.006 42.059 -0.448 0.000 1.133 119 L HN 2.394 nan 8.230 nan 0.000 0.483 120 R N 2.302 122.501 120.500 -0.502 0.000 3.954 120 R HA -0.200 4.140 4.340 -0.000 0.000 0.422 120 R C 0.689 176.908 176.300 -0.135 0.000 1.091 120 R CA 1.668 57.622 56.100 -0.242 0.000 1.168 120 R CB -2.997 27.022 30.300 -0.469 0.000 1.752 120 R HN 0.727 nan 8.270 nan 0.000 0.547 121 R N -0.196 120.371 120.500 0.112 0.000 2.528 121 R HA 0.497 4.837 4.340 -0.000 0.000 0.271 121 R C 1.419 177.839 176.300 0.200 0.000 1.056 121 R CA -0.060 56.143 56.100 0.172 0.000 1.117 121 R CB 0.895 31.336 30.300 0.236 0.000 1.085 121 R HN 0.312 nan 8.270 nan 0.000 0.530 122 T N 1.071 115.746 114.554 0.201 0.000 2.588 122 T HA -0.194 4.156 4.350 -0.000 0.000 0.261 122 T C 1.810 176.626 174.700 0.194 0.000 1.069 122 T CA 1.775 63.986 62.100 0.186 0.000 1.172 122 T CB -0.268 68.725 68.868 0.209 0.000 0.863 122 T HN 0.732 nan 8.240 nan 0.000 0.408 123 A N 1.048 124.045 122.820 0.295 0.000 1.969 123 A HA 0.218 4.538 4.320 -0.000 0.000 0.218 123 A C 2.498 180.236 177.584 0.257 0.000 1.169 123 A CA 1.643 53.856 52.037 0.293 0.000 0.635 123 A CB -1.076 18.217 19.000 0.488 0.000 0.810 123 A HN 0.538 nan 8.150 nan 0.000 0.445 124 G N -3.095 105.864 108.800 0.264 0.000 2.623 124 G HA2 0.048 4.008 3.960 -0.000 0.000 0.214 124 G HA3 0.048 4.008 3.960 -0.000 0.000 0.214 124 G C 1.126 176.303 174.900 0.461 0.000 1.138 124 G CA 0.857 46.148 45.100 0.319 0.000 0.794 124 G HN 0.628 nan 8.290 nan 0.000 0.535 125 W N -0.262 121.093 121.300 0.091 0.000 5.276 125 W HA 0.073 4.733 4.660 -0.001 0.000 0.176 125 W C 1.604 178.086 176.519 -0.062 0.000 1.298 125 W CA 0.156 57.519 57.345 0.030 0.000 2.054 125 W CB -0.550 28.915 29.460 0.009 0.000 0.717 125 W HN 0.204 nan 8.180 nan 0.000 1.057 126 N N 0.979 119.740 118.700 0.103 0.000 2.036 126 N HA -0.214 4.525 4.740 -0.000 0.000 0.195 126 N C 1.536 176.957 175.510 -0.148 0.000 1.037 126 N CA 2.305 55.328 53.050 -0.045 0.000 0.855 126 N CB -0.395 38.116 38.487 0.040 0.000 1.033 126 N HN -0.137 nan 8.380 nan 0.000 0.423 127 V N 1.493 121.353 119.914 -0.089 0.000 2.270 127 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 127 V C -0.912 175.066 176.094 -0.194 0.000 1.043 127 V CA 1.785 64.026 62.300 -0.098 0.000 1.014 127 V CB -1.201 30.610 31.823 -0.020 0.000 0.645 127 V HN 0.238 nan 8.190 nan 0.000 0.447 128 P HA -0.136 nan 4.420 nan 0.000 0.214 128 P C 1.704 178.706 177.300 -0.497 0.000 1.163 128 P CA 1.439 64.205 63.100 -0.558 0.000 0.883 128 P CB -0.084 30.926 31.700 -1.149 0.000 0.788 129 I N -0.379 119.827 120.570 -0.607 0.000 2.286 129 I HA -0.111 4.059 4.170 -0.000 0.000 0.248 129 I C 2.426 178.296 176.117 -0.411 0.000 1.115 129 I CA 1.522 62.448 61.300 -0.623 0.000 1.392 129 I CB -1.865 35.527 38.000 -1.013 0.000 1.065 129 I HN -0.036 nan 8.210 nan 0.000 0.418 130 G N -0.769 107.836 108.800 -0.325 0.000 2.422 130 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 130 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 130 G C 1.694 176.513 174.900 -0.135 0.000 1.146 130 G CA 1.386 46.369 45.100 -0.195 0.000 0.769 130 G HN 0.356 nan 8.290 nan 0.000 0.547 131 T N 1.212 115.686 114.554 -0.133 0.000 2.777 131 T HA 0.028 4.377 4.350 -0.000 0.000 0.266 131 T C 2.207 176.904 174.700 -0.004 0.000 1.040 131 T CA 0.591 62.659 62.100 -0.053 0.000 1.141 131 T CB -0.142 68.705 68.868 -0.035 0.000 0.868 131 T HN 0.145 nan 8.240 nan 0.000 0.444 132 L N 0.659 121.831 121.223 -0.085 0.000 2.599 132 L HA 0.152 4.492 4.340 -0.000 0.000 0.230 132 L C 2.653 179.482 176.870 -0.067 0.000 1.141 132 L CA -0.027 54.786 54.840 -0.045 0.000 0.877 132 L CB -0.363 41.502 42.059 -0.323 0.000 1.009 132 L HN 0.040 nan 8.230 nan 0.000 0.447 133 R N 1.632 122.067 120.500 -0.108 0.000 2.133 133 R HA -0.178 4.162 4.340 -0.000 0.000 0.245 133 R C -0.441 175.815 176.300 -0.073 0.000 1.137 133 R CA 2.113 58.157 56.100 -0.093 0.000 0.947 133 R CB -1.581 28.689 30.300 -0.049 0.000 0.865 133 R HN 0.293 nan 8.270 nan 0.000 0.437 134 P HA -0.120 nan 4.420 nan 0.000 0.228 134 P C 0.711 177.787 177.300 -0.374 0.000 1.151 134 P CA 1.240 64.172 63.100 -0.280 0.000 0.770 134 P CB -0.215 31.237 31.700 -0.415 0.000 0.786 135 F N -1.423 118.458 119.950 -0.115 0.000 2.721 135 F HA 0.229 4.756 4.527 -0.000 0.000 0.301 135 F C 2.268 177.993 175.800 -0.124 0.000 1.096 135 F CA -0.005 57.949 58.000 -0.076 0.000 1.308 135 F CB -0.515 38.448 39.000 -0.061 0.000 1.086 135 F HN -0.270 nan 8.300 nan 0.000 0.587 136 L N 0.162 121.341 121.223 -0.074 0.000 2.395 136 L HA -0.105 4.235 4.340 -0.000 0.000 0.218 136 L C 1.050 177.975 176.870 0.092 0.000 1.130 136 L CA 0.607 55.387 54.840 -0.101 0.000 0.826 136 L CB -0.428 41.520 42.059 -0.185 0.000 0.941 136 L HN 0.347 nan 8.230 nan 0.000 0.451 137 N N -0.052 118.710 118.700 0.102 0.000 2.725 137 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 137 N C -0.777 174.843 175.510 0.183 0.000 1.031 137 N CA 0.230 53.349 53.050 0.115 0.000 0.720 137 N CB -0.966 37.592 38.487 0.119 0.000 0.930 137 N HN 0.384 nan 8.380 nan 0.000 0.543 138 W N 1.842 123.125 121.300 -0.030 0.000 2.335 138 W HA 0.431 5.091 4.660 -0.000 0.000 0.307 138 W C 1.666 178.173 176.519 -0.019 0.000 1.117 138 W CA 0.117 57.449 57.345 -0.023 0.000 1.228 138 W CB 0.437 29.869 29.460 -0.046 0.000 1.240 138 W HN 0.203 nan 8.180 nan 0.000 0.468 139 T N 2.596 116.988 114.554 -0.270 0.000 2.904 139 T HA 0.362 4.711 4.350 -0.000 0.000 0.267 139 T C 0.994 175.243 174.700 -0.752 0.000 1.059 139 T CA 1.069 62.942 62.100 -0.377 0.000 1.137 139 T CB -0.624 68.128 68.868 -0.192 0.000 0.879 139 T HN 1.345 nan 8.240 nan 0.000 0.467 140 G N 1.193 109.107 108.800 -1.476 0.000 2.434 140 G HA2 0.181 4.140 3.960 -0.000 0.000 0.671 140 G HA3 0.181 4.140 3.960 -0.000 0.000 0.671 140 G C -3.108 171.432 174.900 -0.600 0.000 1.280 140 G CA -0.860 43.293 45.100 -1.578 0.000 0.975 140 G HN 0.346 nan 8.290 nan 0.000 0.510 141 P HA 0.185 nan 4.420 nan 0.000 0.267 141 P C -1.424 175.850 177.300 -0.044 0.000 1.201 141 P CA -0.317 62.776 63.100 -0.010 0.000 0.775 141 P CB 0.311 32.022 31.700 0.018 0.000 0.854 142 P HA 0.051 nan 4.420 nan 0.000 0.255 142 P C -0.058 177.328 177.300 0.144 0.000 1.357 142 P CA 0.432 63.580 63.100 0.080 0.000 0.839 142 P CB 0.332 32.069 31.700 0.061 0.000 1.356 143 E N 2.945 123.251 120.200 0.177 0.000 2.223 143 E HA 0.173 4.523 4.350 -0.000 0.000 0.282 143 E C -1.976 174.890 176.600 0.443 0.000 1.046 143 E CA -2.490 54.084 56.400 0.289 0.000 0.857 143 E CB 0.835 30.713 29.700 0.297 0.000 1.055 143 E HN 0.167 nan 8.360 nan 0.000 0.409 144 P HA -0.063 nan 4.420 nan 0.000 0.268 144 P C 0.706 178.022 177.300 0.026 0.000 1.204 144 P CA -0.076 63.139 63.100 0.191 0.000 0.768 144 P CB 0.882 32.697 31.700 0.193 0.000 0.842 145 I N 3.388 123.834 120.570 -0.208 0.000 2.423 145 I HA -0.261 3.909 4.170 -0.000 0.000 0.254 145 I C 1.773 177.651 176.117 -0.397 0.000 1.151 145 I CA 1.714 62.608 61.300 -0.678 0.000 1.421 145 I CB -0.690 36.863 38.000 -0.744 0.000 1.079 145 I HN 0.309 nan 8.210 nan 0.000 0.431 146 E N 0.624 120.615 120.200 -0.349 0.000 2.153 146 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 146 E C 2.278 178.589 176.600 -0.482 0.000 0.988 146 E CA 1.371 57.460 56.400 -0.518 0.000 0.811 146 E CB -0.494 28.439 29.700 -1.278 0.000 0.746 146 E HN 0.622 nan 8.360 nan 0.000 0.466 147 A N 0.985 123.615 122.820 -0.317 0.000 1.930 147 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 147 A C 2.345 179.976 177.584 0.078 0.000 1.175 147 A CA 1.606 53.682 52.037 0.066 0.000 0.627 147 A CB -0.668 18.482 19.000 0.250 0.000 0.815 147 A HN 0.295 nan 8.150 nan 0.000 0.443 148 A N -0.723 122.101 122.820 0.007 0.000 1.929 148 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 148 A C 2.148 179.743 177.584 0.019 0.000 1.176 148 A CA 1.623 53.681 52.037 0.036 0.000 0.628 148 A CB -0.642 18.331 19.000 -0.044 0.000 0.816 148 A HN 0.353 nan 8.150 nan 0.000 0.444 149 V N -0.338 119.554 119.914 -0.036 0.000 2.591 149 V HA -0.130 3.990 4.120 -0.000 0.000 0.249 149 V C 2.964 179.196 176.094 0.229 0.000 1.053 149 V CA 1.492 63.834 62.300 0.070 0.000 1.068 149 V CB -0.922 30.940 31.823 0.065 0.000 0.689 149 V HN 0.579 nan 8.190 nan 0.000 0.462 150 A N 1.563 124.484 122.820 0.170 0.000 1.972 150 A HA -0.209 4.110 4.320 -0.000 0.000 0.219 150 A C 2.204 179.911 177.584 0.204 0.000 1.169 150 A CA 1.860 54.027 52.037 0.217 0.000 0.635 150 A CB -0.388 18.752 19.000 0.233 0.000 0.810 150 A HN 0.724 nan 8.150 nan 0.000 0.446 151 R N -2.501 118.104 120.500 0.176 0.000 2.359 151 R HA 0.339 4.678 4.340 -0.000 0.000 0.231 151 R C 1.278 177.654 176.300 0.127 0.000 0.913 151 R CA 0.343 56.528 56.100 0.141 0.000 1.075 151 R CB -0.319 30.059 30.300 0.129 0.000 1.087 151 R HN 0.389 nan 8.270 nan 0.000 0.515 152 F N 0.654 120.589 119.950 -0.026 0.000 2.298 152 F HA 0.378 4.905 4.527 -0.000 0.000 0.282 152 F C 0.093 175.776 175.800 -0.194 0.000 1.045 152 F CA -0.476 57.423 58.000 -0.168 0.000 1.280 152 F CB 0.317 39.114 39.000 -0.338 0.000 1.114 152 F HN -0.202 nan 8.300 nan 0.000 0.546 153 F N 0.690 120.724 119.950 0.139 0.000 2.389 153 F HA 0.228 4.755 4.527 -0.001 0.000 0.337 153 F C 1.846 177.652 175.800 0.009 0.000 1.112 153 F CA 0.281 58.305 58.000 0.040 0.000 1.192 153 F CB 0.939 40.064 39.000 0.208 0.000 1.185 153 F HN -0.100 nan 8.300 nan 0.000 0.552 154 S N 1.731 117.536 115.700 0.175 0.000 2.355 154 S HA 0.257 4.726 4.470 -0.000 0.000 0.222 154 S C 0.349 175.026 174.600 0.130 0.000 1.031 154 S CA 1.019 59.276 58.200 0.095 0.000 0.993 154 S CB -0.105 63.119 63.200 0.040 0.000 0.859 154 S HN 0.804 nan 8.310 nan 0.000 0.453 155 A N -0.510 122.402 122.820 0.153 0.000 2.605 155 A HA 0.659 4.979 4.320 -0.000 0.000 0.294 155 A C -0.701 176.952 177.584 0.114 0.000 1.062 155 A CA -0.174 51.942 52.037 0.133 0.000 0.682 155 A CB 1.123 20.177 19.000 0.090 0.000 1.278 155 A HN 0.812 nan 8.150 nan 0.000 0.410 156 S N -1.115 114.655 115.700 0.118 0.000 2.661 156 S HA 0.671 5.141 4.470 -0.000 0.000 0.268 156 S C -1.102 173.581 174.600 0.137 0.000 1.162 156 S CA -0.310 57.950 58.200 0.099 0.000 0.817 156 S CB 0.980 64.232 63.200 0.086 0.000 1.141 156 S HN 2.189 nan 8.310 nan 0.000 0.477 157 c N 1.968 120.669 118.600 0.168 0.000 2.316 157 c HA 0.799 5.369 4.570 -0.000 0.000 0.324 157 c C -0.924 173.297 174.090 0.219 0.000 1.226 157 c CA -0.117 56.328 56.329 0.193 0.000 1.450 157 c CB -0.594 42.058 42.510 0.236 0.000 2.123 157 c HN 0.687 nan 8.230 nan 0.000 0.454 158 V N 9.164 129.166 119.914 0.147 0.000 2.320 158 V HA 0.345 4.465 4.120 -0.000 0.000 0.268 158 V C -2.064 174.087 176.094 0.095 0.000 1.021 158 V CA -1.163 61.187 62.300 0.083 0.000 0.813 158 V CB 1.079 32.838 31.823 -0.107 0.000 1.054 158 V HN 0.782 nan 8.190 nan 0.000 0.444 159 P HA 0.146 nan 4.420 nan 0.000 0.262 159 P C 1.077 178.564 177.300 0.312 0.000 1.182 159 P CA 1.607 64.836 63.100 0.215 0.000 0.761 159 P CB 0.970 32.830 31.700 0.267 0.000 0.795 160 G N 1.649 110.599 108.800 0.251 0.000 2.254 160 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.225 160 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.225 160 G C 0.397 175.324 174.900 0.044 0.000 1.003 160 G CA 0.078 45.303 45.100 0.209 0.000 0.622 160 G HN 0.864 nan 8.290 nan 0.000 0.507 161 A N 0.505 123.336 122.820 0.018 0.000 2.445 161 A HA 0.467 4.787 4.320 -0.000 0.000 0.242 161 A C 0.379 178.025 177.584 0.103 0.000 1.075 161 A CA 0.627 52.674 52.037 0.016 0.000 0.777 161 A CB 0.261 19.258 19.000 -0.006 0.000 1.013 161 A HN 0.376 nan 8.150 nan 0.000 0.493 162 D N 1.530 122.044 120.400 0.191 0.000 2.348 162 D HA -0.001 4.638 4.640 -0.000 0.000 0.259 162 D C 1.120 177.460 176.300 0.067 0.000 1.296 162 D CA -0.019 54.044 54.000 0.104 0.000 0.931 162 D CB 0.636 41.466 40.800 0.051 0.000 1.067 162 D HN 0.553 nan 8.370 nan 0.000 0.503 163 K N 3.078 123.504 120.400 0.044 0.000 2.218 163 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 163 K C 1.451 178.040 176.600 -0.017 0.000 1.046 163 K CA 1.295 57.603 56.287 0.035 0.000 0.933 163 K CB -0.249 32.268 32.500 0.028 0.000 0.728 163 K HN 0.533 nan 8.250 nan 0.000 0.454 164 G N 0.264 109.025 108.800 -0.065 0.000 2.408 164 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 164 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 164 G C 1.425 176.203 174.900 -0.203 0.000 1.156 164 G CA 0.014 45.052 45.100 -0.102 0.000 0.793 164 G HN 0.283 nan 8.290 nan 0.000 0.535 165 Q N -0.338 119.221 119.800 -0.403 0.000 2.204 165 Q HA 0.123 4.463 4.340 -0.000 0.000 0.198 165 Q C 0.072 175.522 176.000 -0.915 0.000 0.946 165 Q CA 0.578 55.896 55.803 -0.809 0.000 0.859 165 Q CB 0.219 28.120 28.738 -1.396 0.000 0.946 165 Q HN 0.555 nan 8.270 nan 0.000 0.474 166 F N 0.012 119.984 119.950 0.037 0.000 2.523 166 F HA 0.356 4.882 4.527 -0.001 0.000 0.322 166 F C -1.824 174.007 175.800 0.052 0.000 1.361 166 F CA -2.611 55.420 58.000 0.051 0.000 1.151 166 F CB 0.969 40.002 39.000 0.054 0.000 1.391 166 F HN -0.091 nan 8.300 nan 0.000 0.566 167 P HA -0.239 nan 4.420 nan 0.000 0.217 167 P C 1.141 178.514 177.300 0.121 0.000 1.158 167 P CA 1.832 64.987 63.100 0.093 0.000 0.887 167 P CB 0.125 31.860 31.700 0.058 0.000 0.792 168 N N -0.818 117.970 118.700 0.146 0.000 2.512 168 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 168 N C 1.364 176.971 175.510 0.162 0.000 1.073 168 N CA 0.765 53.901 53.050 0.143 0.000 0.911 168 N CB -1.520 37.052 38.487 0.143 0.000 0.964 168 N HN 0.188 nan 8.380 nan 0.000 0.447 169 L N -0.999 120.336 121.223 0.187 0.000 2.552 169 L HA 0.077 4.416 4.340 -0.000 0.000 0.227 169 L C 0.764 177.716 176.870 0.136 0.000 1.146 169 L CA 0.278 55.219 54.840 0.168 0.000 0.858 169 L CB -0.088 42.069 42.059 0.163 0.000 0.969 169 L HN 0.333 nan 8.230 nan 0.000 0.451 170 c N -1.977 116.701 118.600 0.130 0.000 3.403 170 c HA 0.116 4.685 4.570 -0.000 0.000 0.317 170 c C 2.534 176.688 174.090 0.106 0.000 1.346 170 c CA -0.567 55.829 56.329 0.113 0.000 1.743 170 c CB 0.110 42.676 42.510 0.094 0.000 2.308 170 c HN 0.430 nan 8.230 nan 0.000 0.675 171 R N 1.633 122.196 120.500 0.105 0.000 2.133 171 R HA -0.076 4.264 4.340 -0.000 0.000 0.247 171 R C 1.566 177.926 176.300 0.100 0.000 1.151 171 R CA 1.781 57.935 56.100 0.092 0.000 0.971 171 R CB -0.484 29.869 30.300 0.089 0.000 0.866 171 R HN 0.517 nan 8.270 nan 0.000 0.447 172 L N -0.601 120.697 121.223 0.124 0.000 2.567 172 L HA 0.139 4.479 4.340 -0.000 0.000 0.225 172 L C 0.432 177.457 176.870 0.260 0.000 1.119 172 L CA -0.520 54.414 54.840 0.157 0.000 0.871 172 L CB -0.021 42.111 42.059 0.122 0.000 1.036 172 L HN 0.126 nan 8.230 nan 0.000 0.459 173 c N 0.908 119.638 118.600 0.217 0.000 2.703 173 c HA 0.242 4.812 4.570 -0.000 0.000 0.411 173 c C 1.644 175.741 174.090 0.012 0.000 1.290 173 c CA -0.141 56.314 56.329 0.209 0.000 2.054 173 c CB 0.664 43.254 42.510 0.134 0.000 2.732 173 c HN 0.531 nan 8.230 nan 0.000 0.650 174 A N 1.911 124.562 122.820 -0.282 0.000 2.500 174 A HA 0.484 4.804 4.320 -0.000 0.000 0.267 174 A C 1.015 178.463 177.584 -0.227 0.000 1.290 174 A CA 0.329 52.155 52.037 -0.351 0.000 0.928 174 A CB -0.515 18.045 19.000 -0.733 0.000 1.066 174 A HN 1.068 nan 8.150 nan 0.000 0.516 175 G N -0.571 108.146 108.800 -0.139 0.000 2.614 175 G HA2 0.363 4.323 3.960 -0.000 0.000 0.239 175 G HA3 0.363 4.323 3.960 -0.000 0.000 0.239 175 G C 0.082 174.942 174.900 -0.066 0.000 1.240 175 G CA 0.401 45.446 45.100 -0.091 0.000 0.842 175 G HN 0.205 nan 8.290 nan 0.000 0.584 176 T N 0.171 114.693 114.554 -0.054 0.000 2.767 176 T HA 0.516 4.866 4.350 -0.000 0.000 0.288 176 T C 1.358 176.042 174.700 -0.027 0.000 0.963 176 T CA 1.323 63.399 62.100 -0.039 0.000 1.019 176 T CB 0.038 68.884 68.868 -0.036 0.000 0.923 176 T HN 1.893 nan 8.240 nan 0.000 0.468 177 G N 5.147 113.935 108.800 -0.021 0.000 2.634 177 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.318 177 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.318 177 G C 0.800 175.692 174.900 -0.013 0.000 1.207 177 G CA 0.970 46.061 45.100 -0.014 0.000 0.987 177 G HN 0.773 nan 8.290 nan 0.000 0.547 178 E N 1.033 121.225 120.200 -0.013 0.000 2.427 178 E HA 0.072 4.422 4.350 -0.000 0.000 0.196 178 E C 1.981 178.571 176.600 -0.016 0.000 1.028 178 E CA 1.093 57.486 56.400 -0.012 0.000 0.864 178 E CB -0.155 29.538 29.700 -0.012 0.000 0.813 178 E HN 0.386 nan 8.360 nan 0.000 0.514 179 N N 0.533 119.219 118.700 -0.022 0.000 2.336 179 N HA -0.027 4.712 4.740 -0.000 0.000 0.189 179 N C -0.210 175.281 175.510 -0.031 0.000 1.113 179 N CA 0.146 53.177 53.050 -0.032 0.000 0.858 179 N CB 0.148 38.611 38.487 -0.040 0.000 0.970 179 N HN 0.107 nan 8.380 nan 0.000 0.471 180 K N 0.228 120.616 120.400 -0.020 0.000 2.412 180 K HA 0.017 4.336 4.320 -0.000 0.000 0.281 180 K C 0.482 177.088 176.600 0.010 0.000 1.027 180 K CA 0.097 56.377 56.287 -0.011 0.000 0.989 180 K CB 0.502 33.001 32.500 -0.003 0.000 0.935 180 K HN 0.148 nan 8.250 nan 0.000 0.475 181 c N 2.672 121.289 118.600 0.028 0.000 4.392 181 c HA -0.201 4.368 4.570 -0.000 0.000 0.280 181 c C 0.569 174.687 174.090 0.047 0.000 1.381 181 c CA 0.341 56.705 56.329 0.059 0.000 1.871 181 c CB -2.389 40.160 42.510 0.065 0.000 1.323 181 c HN 0.905 nan 8.230 nan 0.000 0.772 182 A N -0.317 122.502 122.820 -0.001 0.000 2.386 182 A HA 0.529 4.848 4.320 -0.000 0.000 0.248 182 A C -0.235 177.293 177.584 -0.092 0.000 1.082 182 A CA 0.172 52.189 52.037 -0.034 0.000 0.789 182 A CB 0.038 18.990 19.000 -0.080 0.000 1.025 182 A HN 1.077 nan 8.150 nan 0.000 0.490 183 F N 3.006 122.806 119.950 -0.249 0.000 2.606 183 F HA 0.436 4.963 4.527 -0.000 0.000 0.347 183 F C 0.671 175.953 175.800 -0.862 0.000 1.207 183 F CA 0.837 58.598 58.000 -0.398 0.000 1.306 183 F CB -0.308 38.612 39.000 -0.133 0.000 1.657 183 F HN 0.714 nan 8.300 nan 0.000 0.606 184 S N -0.474 114.374 115.700 -1.419 0.000 2.645 184 S HA 0.152 4.621 4.470 -0.000 0.000 0.268 184 S C 0.536 174.654 174.600 -0.805 0.000 1.110 184 S CA -0.297 57.178 58.200 -1.208 0.000 0.823 184 S CB 0.524 63.469 63.200 -0.425 0.000 1.091 184 S HN 0.277 nan 8.310 nan 0.000 0.466 185 S N 0.137 115.682 115.700 -0.259 0.000 2.537 185 S HA -0.100 4.369 4.470 -0.000 0.000 0.240 185 S C 1.283 175.871 174.600 -0.020 0.000 0.981 185 S CA 0.763 58.986 58.200 0.037 0.000 0.948 185 S CB -0.578 62.678 63.200 0.093 0.000 0.759 185 S HN 0.608 nan 8.310 nan 0.000 0.531 186 Q N 0.806 120.551 119.800 -0.092 0.000 2.369 186 Q HA 0.120 4.460 4.340 -0.000 0.000 0.206 186 Q C 0.482 176.445 176.000 -0.061 0.000 0.963 186 Q CA 0.859 56.623 55.803 -0.065 0.000 0.894 186 Q CB -0.174 28.520 28.738 -0.073 0.000 0.965 186 Q HN 0.782 nan 8.270 nan 0.000 0.475 187 E N 0.749 120.909 120.200 -0.066 0.000 2.109 187 E HA 0.160 4.509 4.350 -0.000 0.000 0.278 187 E C -2.133 174.483 176.600 0.027 0.000 0.954 187 E CA -2.404 53.976 56.400 -0.034 0.000 0.779 187 E CB 1.454 31.145 29.700 -0.015 0.000 1.093 187 E HN -0.173 nan 8.360 nan 0.000 0.401 188 P HA -0.132 nan 4.420 nan 0.000 0.219 188 P C -0.077 177.306 177.300 0.138 0.000 1.146 188 P CA 1.039 64.117 63.100 -0.038 0.000 0.808 188 P CB 0.068 31.639 31.700 -0.216 0.000 0.779 189 Y N -2.214 118.132 120.300 0.076 0.000 2.583 189 Y HA 0.278 4.827 4.550 -0.001 0.000 0.294 189 Y C 0.690 176.653 175.900 0.104 0.000 1.170 189 Y CA -1.870 56.272 58.100 0.070 0.000 1.265 189 Y CB -1.429 37.065 38.460 0.057 0.000 1.119 189 Y HN -0.082 nan 8.280 nan 0.000 0.522 190 F N 0.302 120.302 119.950 0.084 0.000 2.375 190 F HA 0.492 5.019 4.527 -0.001 0.000 0.333 190 F C 0.999 176.764 175.800 -0.058 0.000 1.104 190 F CA -0.116 57.861 58.000 -0.039 0.000 1.149 190 F CB 0.731 39.663 39.000 -0.114 0.000 1.190 190 F HN 0.019 nan 8.300 nan 0.000 0.533 191 S N 3.184 118.244 115.700 -1.066 0.000 3.756 191 S HA -0.294 4.176 4.470 -0.000 0.000 0.640 191 S C 0.686 175.037 174.600 -0.416 0.000 2.059 191 S CA 0.480 58.108 58.200 -0.954 0.000 2.224 191 S CB -1.064 61.580 63.200 -0.927 0.000 0.327 191 S HN 0.802 nan 8.310 nan 0.000 1.789 192 Y N 0.970 121.151 120.300 -0.198 0.000 2.053 192 Y HA -0.164 4.386 4.550 -0.001 0.000 0.277 192 Y C 2.993 178.862 175.900 -0.052 0.000 1.159 192 Y CA 2.054 60.088 58.100 -0.110 0.000 1.125 192 Y CB -1.139 37.234 38.460 -0.145 0.000 0.969 192 Y HN 0.519 nan 8.280 nan 0.000 0.492 193 S N -0.312 115.465 115.700 0.129 0.000 2.382 193 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 193 S C 2.386 177.061 174.600 0.125 0.000 1.027 193 S CA 1.048 59.325 58.200 0.128 0.000 0.991 193 S CB -0.988 62.268 63.200 0.092 0.000 0.823 193 S HN 0.672 nan 8.310 nan 0.000 0.469 194 G N 1.289 110.140 108.800 0.084 0.000 2.421 194 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 194 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 194 G C 1.564 176.521 174.900 0.094 0.000 1.171 194 G CA 0.941 46.130 45.100 0.150 0.000 0.775 194 G HN 0.574 nan 8.290 nan 0.000 0.543 195 A N 0.153 122.994 122.820 0.034 0.000 1.933 195 A HA 0.084 4.404 4.320 -0.000 0.000 0.218 195 A C 2.169 179.724 177.584 -0.049 0.000 1.175 195 A CA 1.545 53.565 52.037 -0.028 0.000 0.628 195 A CB -0.517 18.491 19.000 0.013 0.000 0.814 195 A HN 0.368 nan 8.150 nan 0.000 0.444 196 F N 0.715 120.583 119.950 -0.136 0.000 2.234 196 F HA -0.053 4.474 4.527 -0.001 0.000 0.299 196 F C 2.051 177.741 175.800 -0.182 0.000 1.087 196 F CA 1.745 59.637 58.000 -0.179 0.000 1.340 196 F CB -0.202 38.691 39.000 -0.177 0.000 1.031 196 F HN 0.250 nan 8.300 nan 0.000 0.500 197 K N -0.587 119.681 120.400 -0.220 0.000 2.148 197 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 197 K C 2.445 178.822 176.600 -0.373 0.000 1.050 197 K CA 1.324 57.465 56.287 -0.243 0.000 0.942 197 K CB -0.676 31.854 32.500 0.050 0.000 0.724 197 K HN 0.428 nan 8.250 nan 0.000 0.446 198 c N 0.797 118.982 118.600 -0.692 0.000 2.419 198 c HA -0.034 4.536 4.570 -0.000 0.000 0.281 198 c C 2.360 176.141 174.090 -0.514 0.000 1.336 198 c CA 0.531 56.182 56.329 -1.130 0.000 1.770 198 c CB -0.846 40.947 42.510 -1.196 0.000 1.929 198 c HN 0.633 nan 8.230 nan 0.000 0.509 199 L N 1.235 122.223 121.223 -0.391 0.000 2.102 199 L HA 0.179 4.518 4.340 -0.000 0.000 0.202 199 L C 2.742 179.483 176.870 -0.214 0.000 1.076 199 L CA 1.654 56.345 54.840 -0.249 0.000 0.761 199 L CB -0.928 41.023 42.059 -0.180 0.000 0.921 199 L HN 0.200 nan 8.230 nan 0.000 0.444 200 R N 0.024 120.296 120.500 -0.379 0.000 2.103 200 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 200 R C 1.683 177.912 176.300 -0.118 0.000 1.142 200 R CA 1.719 57.669 56.100 -0.251 0.000 0.960 200 R CB -0.639 29.399 30.300 -0.437 0.000 0.858 200 R HN 0.418 nan 8.270 nan 0.000 0.439 201 D N -1.182 119.147 120.400 -0.118 0.000 2.348 201 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 201 D C 1.240 177.524 176.300 -0.026 0.000 0.970 201 D CA 1.331 55.311 54.000 -0.033 0.000 0.889 201 D CB 0.186 41.016 40.800 0.050 0.000 0.912 201 D HN 0.518 nan 8.370 nan 0.000 0.524 202 G N 0.107 108.873 108.800 -0.057 0.000 2.175 202 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 202 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 202 G C 1.274 176.154 174.900 -0.032 0.000 0.982 202 G CA 0.653 45.732 45.100 -0.036 0.000 0.641 202 G HN 0.507 nan 8.290 nan 0.000 0.527 203 A N -0.096 122.697 122.820 -0.045 0.000 1.902 203 A HA 0.513 4.833 4.320 -0.000 0.000 0.217 203 A C 1.802 179.355 177.584 -0.052 0.000 1.181 203 A CA 2.382 54.407 52.037 -0.021 0.000 0.623 203 A CB -0.327 18.683 19.000 0.016 0.000 0.818 203 A HN 1.898 nan 8.150 nan 0.000 0.443 204 G N -2.205 106.532 108.800 -0.106 0.000 2.537 204 G HA2 0.470 4.430 3.960 -0.000 0.000 0.323 204 G HA3 0.470 4.430 3.960 -0.000 0.000 0.323 204 G C -0.469 174.382 174.900 -0.082 0.000 1.207 204 G CA -0.040 44.995 45.100 -0.109 0.000 0.976 204 G HN 0.075 nan 8.290 nan 0.000 0.487 205 D N -1.280 119.070 120.400 -0.083 0.000 2.392 205 D HA 0.096 4.736 4.640 -0.000 0.000 0.206 205 D C 0.217 176.536 176.300 0.033 0.000 1.046 205 D CA 0.541 54.537 54.000 -0.007 0.000 0.865 205 D CB 1.702 42.446 40.800 -0.094 0.000 0.969 205 D HN 0.137 nan 8.370 nan 0.000 0.509 206 V N 0.286 120.120 119.914 -0.134 0.000 2.932 206 V HA 0.671 4.791 4.120 -0.000 0.000 0.307 206 V C -1.807 174.000 176.094 -0.478 0.000 1.147 206 V CA -0.744 61.399 62.300 -0.262 0.000 0.951 206 V CB 2.037 33.655 31.823 -0.342 0.000 1.031 206 V HN 0.042 nan 8.190 nan 0.000 0.426 207 A N 5.754 128.315 122.820 -0.433 0.000 2.330 207 A HA 0.866 5.186 4.320 -0.000 0.000 0.313 207 A C -1.298 176.039 177.584 -0.411 0.000 1.124 207 A CA -0.352 51.467 52.037 -0.364 0.000 0.774 207 A CB 0.880 19.832 19.000 -0.080 0.000 1.198 207 A HN 0.746 nan 8.150 nan 0.000 0.465 208 F N 3.867 123.748 119.950 -0.115 0.000 2.303 208 F HA 0.503 5.030 4.527 -0.000 0.000 0.368 208 F C 0.629 176.454 175.800 0.043 0.000 1.105 208 F CA -0.434 57.536 58.000 -0.051 0.000 1.153 208 F CB 0.333 39.254 39.000 -0.131 0.000 1.362 208 F HN 0.605 nan 8.300 nan 0.000 0.511 209 I N -1.096 119.610 120.570 0.226 0.000 3.722 209 I HA 0.669 4.839 4.170 -0.000 0.000 0.285 209 I C -0.743 175.521 176.117 0.244 0.000 1.140 209 I CA -1.288 60.174 61.300 0.268 0.000 1.178 209 I CB 1.764 39.855 38.000 0.151 0.000 1.359 209 I HN 0.300 nan 8.210 nan 0.000 0.456 210 E N 0.265 120.530 120.200 0.109 0.000 2.232 210 E HA 0.291 4.641 4.350 -0.000 0.000 0.264 210 E C -0.175 176.322 176.600 -0.171 0.000 0.973 210 E CA -0.459 55.923 56.400 -0.030 0.000 0.849 210 E CB 1.804 31.293 29.700 -0.351 0.000 1.198 210 E HN 0.644 nan 8.360 nan 0.000 0.407 211 E N 0.830 120.914 120.200 -0.193 0.000 2.153 211 E HA -0.228 4.121 4.350 -0.000 0.000 0.194 211 E C 1.795 178.199 176.600 -0.327 0.000 0.988 211 E CA 1.821 58.008 56.400 -0.355 0.000 0.811 211 E CB -0.458 28.707 29.700 -0.892 0.000 0.746 211 E HN 0.533 nan 8.360 nan 0.000 0.466 212 S N -0.327 115.169 115.700 -0.339 0.000 2.522 212 S HA -0.037 4.432 4.470 -0.000 0.000 0.227 212 S C 1.743 176.212 174.600 -0.218 0.000 0.986 212 S CA 0.794 58.878 58.200 -0.193 0.000 0.929 212 S CB -0.736 62.288 63.200 -0.293 0.000 0.769 212 S HN 0.261 nan 8.310 nan 0.000 0.529 213 T N 3.234 117.572 114.554 -0.360 0.000 2.665 213 T HA -0.132 4.217 4.350 -0.000 0.000 0.268 213 T C 2.049 176.420 174.700 -0.548 0.000 1.035 213 T CA 1.909 63.767 62.100 -0.402 0.000 1.151 213 T CB -0.965 67.662 68.868 -0.401 0.000 0.862 213 T HN 0.611 nan 8.240 nan 0.000 0.438 214 V N -0.676 118.754 119.914 -0.807 0.000 2.490 214 V HA -0.091 4.028 4.120 -0.000 0.000 0.250 214 V C 2.086 177.823 176.094 -0.594 0.000 1.061 214 V CA 1.524 63.239 62.300 -0.976 0.000 1.064 214 V CB -1.360 29.834 31.823 -1.049 0.000 0.670 214 V HN 0.326 nan 8.190 nan 0.000 0.461 215 F N 1.363 121.169 119.950 -0.240 0.000 2.367 215 F HA 0.142 4.668 4.527 -0.001 0.000 0.298 215 F C 2.476 178.207 175.800 -0.115 0.000 1.094 215 F CA 1.371 59.288 58.000 -0.138 0.000 1.409 215 F CB -0.451 38.476 39.000 -0.122 0.000 1.064 215 F HN 0.210 nan 8.300 nan 0.000 0.528 216 E N 0.121 120.323 120.200 0.004 0.000 2.051 216 E HA -0.137 4.213 4.350 -0.000 0.000 0.189 216 E C 1.456 178.052 176.600 -0.007 0.000 0.979 216 E CA 1.269 57.659 56.400 -0.017 0.000 0.803 216 E CB -0.181 29.478 29.700 -0.067 0.000 0.761 216 E HN 0.257 nan 8.360 nan 0.000 0.451 217 D N 0.174 120.562 120.400 -0.019 0.000 2.149 217 D HA -0.046 4.594 4.640 -0.000 0.000 0.201 217 D C -0.116 176.228 176.300 0.072 0.000 0.972 217 D CA 0.830 54.863 54.000 0.054 0.000 0.835 217 D CB 0.204 41.104 40.800 0.166 0.000 0.966 217 D HN -0.027 nan 8.370 nan 0.000 0.476 218 L N 0.925 122.179 121.223 0.052 0.000 2.313 218 L HA 0.214 4.553 4.340 -0.000 0.000 0.273 218 L C 1.310 178.217 176.870 0.062 0.000 1.028 218 L CA -0.297 54.584 54.840 0.068 0.000 0.871 218 L CB 1.170 43.283 42.059 0.090 0.000 1.242 218 L HN -0.132 nan 8.230 nan 0.000 0.434 219 S N 0.081 115.817 115.700 0.061 0.000 2.387 219 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 219 S C 0.804 175.445 174.600 0.068 0.000 1.026 219 S CA 0.238 58.475 58.200 0.063 0.000 0.972 219 S CB -0.098 63.129 63.200 0.044 0.000 0.814 219 S HN 0.591 nan 8.310 nan 0.000 0.477 220 D N 2.253 122.690 120.400 0.062 0.000 2.346 220 D HA 0.111 4.750 4.640 -0.000 0.000 0.260 220 D C 0.691 177.034 176.300 0.071 0.000 1.252 220 D CA 0.088 54.123 54.000 0.058 0.000 0.895 220 D CB 0.823 41.653 40.800 0.050 0.000 1.097 220 D HN 0.434 nan 8.370 nan 0.000 0.489 221 E N 2.501 122.744 120.200 0.072 0.000 2.209 221 E HA -0.222 4.127 4.350 -0.000 0.000 0.196 221 E C 1.777 178.417 176.600 0.066 0.000 0.993 221 E CA 1.112 57.561 56.400 0.082 0.000 0.819 221 E CB 0.091 29.835 29.700 0.074 0.000 0.745 221 E HN 0.584 nan 8.360 nan 0.000 0.477 222 A N 1.526 124.376 122.820 0.051 0.000 1.933 222 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 222 A C 1.924 179.535 177.584 0.044 0.000 1.175 222 A CA 1.371 53.431 52.037 0.038 0.000 0.628 222 A CB -0.270 18.746 19.000 0.027 0.000 0.814 222 A HN 0.177 nan 8.150 nan 0.000 0.444 223 E N -0.437 119.804 120.200 0.068 0.000 2.152 223 E HA -0.130 4.219 4.350 -0.000 0.000 0.192 223 E C 2.169 178.875 176.600 0.176 0.000 0.983 223 E CA 0.732 57.196 56.400 0.106 0.000 0.818 223 E CB -0.172 29.608 29.700 0.133 0.000 0.758 223 E HN 0.563 nan 8.360 nan 0.000 0.467 224 R N 0.945 121.533 120.500 0.146 0.000 2.189 224 R HA -0.105 4.235 4.340 -0.000 0.000 0.223 224 R C 1.131 177.510 176.300 0.132 0.000 1.092 224 R CA 1.142 57.332 56.100 0.150 0.000 0.989 224 R CB -0.136 30.180 30.300 0.026 0.000 0.876 224 R HN 0.115 nan 8.270 nan 0.000 0.457 225 D N 0.746 121.187 120.400 0.069 0.000 2.378 225 D HA -0.098 4.542 4.640 -0.000 0.000 0.227 225 D C 0.962 177.240 176.300 -0.037 0.000 1.012 225 D CA 0.717 54.731 54.000 0.023 0.000 0.905 225 D CB 0.147 40.954 40.800 0.011 0.000 0.895 225 D HN 0.473 nan 8.370 nan 0.000 0.532 226 E N -0.561 119.579 120.200 -0.099 0.000 2.451 226 E HA 0.025 4.374 4.350 -0.000 0.000 0.194 226 E C -0.607 175.662 176.600 -0.552 0.000 1.027 226 E CA -0.270 55.951 56.400 -0.298 0.000 0.914 226 E CB 0.145 29.632 29.700 -0.354 0.000 1.054 226 E HN 0.206 nan 8.360 nan 0.000 0.461 227 Y N 0.662 120.953 120.300 -0.015 0.000 2.545 227 Y HA 0.486 5.036 4.550 -0.000 0.000 0.348 227 Y C 0.092 175.969 175.900 -0.039 0.000 1.002 227 Y CA -0.968 57.125 58.100 -0.011 0.000 1.039 227 Y CB 2.041 40.518 38.460 0.028 0.000 1.271 227 Y HN -0.047 nan 8.280 nan 0.000 0.467 228 E N 1.428 121.698 120.200 0.116 0.000 2.445 228 E HA 0.670 5.019 4.350 -0.000 0.000 0.273 228 E C -1.614 175.005 176.600 0.032 0.000 0.961 228 E CA -1.035 55.385 56.400 0.034 0.000 0.807 228 E CB 2.878 32.559 29.700 -0.031 0.000 1.362 228 E HN 0.388 nan 8.360 nan 0.000 0.453 229 L N 1.237 122.469 121.223 0.015 0.000 2.342 229 L HA 0.513 4.852 4.340 -0.000 0.000 0.271 229 L C -0.738 176.140 176.870 0.013 0.000 1.008 229 L CA -0.943 53.913 54.840 0.027 0.000 0.818 229 L CB 1.183 43.274 42.059 0.053 0.000 1.296 229 L HN 0.280 nan 8.230 nan 0.000 0.427 230 L N 1.923 123.167 121.223 0.035 0.000 2.262 230 L HA 0.387 4.727 4.340 -0.000 0.000 0.288 230 L C -0.554 176.350 176.870 0.058 0.000 1.035 230 L CA -0.488 54.375 54.840 0.039 0.000 0.820 230 L CB 1.232 43.338 42.059 0.079 0.000 1.204 230 L HN 0.667 nan 8.230 nan 0.000 0.424 231 c N 3.803 122.422 118.600 0.032 0.000 2.459 231 c HA 0.264 4.833 4.570 -0.000 0.000 0.374 231 c C -0.481 173.626 174.090 0.028 0.000 1.241 231 c CA -1.075 55.266 56.329 0.020 0.000 2.352 231 c CB 0.756 43.262 42.510 -0.007 0.000 2.490 231 c HN 0.614 nan 8.230 nan 0.000 0.583 232 P HA -0.085 nan 4.420 nan 0.000 0.234 232 P C 0.497 177.817 177.300 0.032 0.000 1.167 232 P CA 1.406 64.525 63.100 0.033 0.000 0.763 232 P CB -0.046 31.662 31.700 0.013 0.000 0.835 233 D N -1.056 119.352 120.400 0.014 0.000 2.336 233 D HA -0.035 4.604 4.640 -0.000 0.000 0.228 233 D C 0.081 176.396 176.300 0.026 0.000 1.120 233 D CA -0.585 53.425 54.000 0.016 0.000 0.839 233 D CB -1.078 39.721 40.800 -0.001 0.000 0.932 233 D HN -0.112 nan 8.370 nan 0.000 0.509 234 N N 0.365 119.086 118.700 0.036 0.000 2.754 234 N HA -0.143 4.597 4.740 -0.000 0.000 0.248 234 N C -0.489 175.031 175.510 0.017 0.000 1.093 234 N CA 1.445 54.518 53.050 0.038 0.000 0.699 234 N CB -1.931 36.588 38.487 0.053 0.000 1.016 234 N HN 0.692 nan 8.380 nan 0.000 0.552 235 T N -3.147 111.409 114.554 0.004 0.000 2.907 235 T HA 0.773 5.123 4.350 -0.000 0.000 0.290 235 T C 0.016 174.703 174.700 -0.021 0.000 1.066 235 T CA -0.932 61.161 62.100 -0.011 0.000 1.012 235 T CB 2.637 71.498 68.868 -0.012 0.000 1.184 235 T HN 0.164 nan 8.240 nan 0.000 0.522 236 R N 0.321 120.799 120.500 -0.036 0.000 2.670 236 R HA 0.734 5.074 4.340 -0.000 0.000 0.289 236 R C -0.649 175.631 176.300 -0.033 0.000 0.965 236 R CA -0.971 55.102 56.100 -0.045 0.000 0.899 236 R CB 2.094 32.342 30.300 -0.086 0.000 1.173 236 R HN 0.593 nan 8.270 nan 0.000 0.456 237 K N 1.745 122.132 120.400 -0.021 0.000 2.509 237 K HA 0.437 4.756 4.320 -0.000 0.000 0.266 237 K C -2.759 173.841 176.600 -0.000 0.000 0.987 237 K CA -2.171 54.107 56.287 -0.014 0.000 0.868 237 K CB 2.203 34.695 32.500 -0.014 0.000 1.421 237 K HN 0.263 nan 8.250 nan 0.000 0.444 238 P HA -0.100 nan 4.420 nan 0.000 0.269 238 P C 0.987 178.318 177.300 0.050 0.000 1.217 238 P CA -0.263 62.852 63.100 0.024 0.000 0.783 238 P CB 0.450 32.165 31.700 0.025 0.000 0.898 239 V N -0.319 119.629 119.914 0.057 0.000 2.594 239 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 239 V C 1.376 177.629 176.094 0.265 0.000 1.069 239 V CA 2.179 64.518 62.300 0.064 0.000 1.082 239 V CB -1.424 30.315 31.823 -0.141 0.000 0.680 239 V HN 0.584 nan 8.190 nan 0.000 0.469 240 D N -0.457 120.120 120.400 0.295 0.000 2.363 240 D HA -0.102 4.538 4.640 -0.000 0.000 0.226 240 D C 1.172 177.465 176.300 -0.012 0.000 1.020 240 D CA 0.321 54.525 54.000 0.340 0.000 0.892 240 D CB -0.137 40.803 40.800 0.234 0.000 0.900 240 D HN 0.394 nan 8.370 nan 0.000 0.531 241 K N 0.771 121.151 120.400 -0.032 0.000 2.576 241 K HA 0.107 4.427 4.320 -0.000 0.000 0.209 241 K C 1.063 177.537 176.600 -0.210 0.000 1.049 241 K CA -0.499 55.678 56.287 -0.183 0.000 1.140 241 K CB -0.587 31.863 32.500 -0.084 0.000 0.871 241 K HN 0.267 nan 8.250 nan 0.000 0.479 242 F N 0.461 120.388 119.950 -0.039 0.000 2.236 242 F HA -0.119 4.408 4.527 -0.001 0.000 0.302 242 F C 1.431 177.127 175.800 -0.172 0.000 1.073 242 F CA 0.967 58.915 58.000 -0.086 0.000 1.336 242 F CB -0.475 38.454 39.000 -0.117 0.000 1.040 242 F HN -0.127 nan 8.300 nan 0.000 0.507 243 K N 0.097 120.081 120.400 -0.695 0.000 2.283 243 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 243 K C 0.607 177.209 176.600 0.002 0.000 1.048 243 K CA 1.289 57.323 56.287 -0.421 0.000 0.948 243 K CB -0.155 32.048 32.500 -0.494 0.000 0.742 243 K HN 0.340 nan 8.250 nan 0.000 0.458 244 D N -1.045 119.318 120.400 -0.062 0.000 2.440 244 D HA 0.055 4.695 4.640 -0.000 0.000 0.216 244 D C -0.564 175.700 176.300 -0.060 0.000 1.150 244 D CA 0.167 54.143 54.000 -0.040 0.000 0.832 244 D CB 0.647 41.407 40.800 -0.067 0.000 0.992 244 D HN 0.037 nan 8.370 nan 0.000 0.502 245 c N 2.837 121.431 118.600 -0.010 0.000 3.319 245 c HA 0.194 4.764 4.570 -0.000 0.000 0.258 245 c C -0.939 173.202 174.090 0.085 0.000 1.068 245 c CA -0.472 55.846 56.329 -0.019 0.000 1.193 245 c CB -0.962 41.554 42.510 0.010 0.000 1.770 245 c HN 0.405 nan 8.230 nan 0.000 0.604 246 H N 1.211 120.340 119.070 0.099 0.000 2.928 246 H HA 0.463 5.018 4.556 -0.001 0.000 0.371 246 H C 0.052 175.466 175.328 0.144 0.000 1.186 246 H CA -0.921 55.223 56.048 0.161 0.000 1.134 246 H CB 0.930 30.860 29.762 0.279 0.000 1.824 246 H HN 0.299 nan 8.280 nan 0.000 0.554 247 L N 0.183 121.556 121.223 0.251 0.000 2.209 247 L HA 0.315 4.655 4.340 -0.000 0.000 0.207 247 L C 0.871 177.851 176.870 0.184 0.000 1.094 247 L CA 1.154 56.088 54.840 0.155 0.000 0.790 247 L CB -0.043 42.102 42.059 0.143 0.000 0.932 247 L HN 0.782 nan 8.230 nan 0.000 0.447 248 A N -0.298 122.713 122.820 0.320 0.000 2.590 248 A HA 0.493 4.813 4.320 -0.000 0.000 0.294 248 A C -1.146 176.542 177.584 0.172 0.000 1.046 248 A CA -0.647 51.545 52.037 0.259 0.000 0.684 248 A CB 1.136 20.186 19.000 0.082 0.000 1.279 248 A HN 0.058 nan 8.150 nan 0.000 0.415 249 R N 0.891 121.388 120.500 -0.005 0.000 2.294 249 R HA 0.645 4.985 4.340 -0.000 0.000 0.319 249 R C -0.761 175.366 176.300 -0.288 0.000 0.984 249 R CA -0.220 55.664 56.100 -0.360 0.000 0.861 249 R CB 1.009 31.040 30.300 -0.448 0.000 1.104 249 R HN 1.244 nan 8.270 nan 0.000 0.451 250 V N 1.848 121.532 119.914 -0.384 0.000 2.864 250 V HA 0.696 4.815 4.120 -0.000 0.000 0.314 250 V C -2.558 173.400 176.094 -0.228 0.000 1.073 250 V CA -2.698 59.413 62.300 -0.316 0.000 0.956 250 V CB 1.782 33.359 31.823 -0.409 0.000 1.023 250 V HN 0.733 nan 8.190 nan 0.000 0.435 251 P HA 0.175 nan 4.420 nan 0.000 0.271 251 P C 0.168 177.639 177.300 0.284 0.000 1.216 251 P CA 0.305 63.472 63.100 0.113 0.000 0.776 251 P CB 0.996 32.761 31.700 0.108 0.000 0.881 252 S N 2.522 118.467 115.700 0.409 0.000 2.589 252 S HA 0.082 4.552 4.470 -0.000 0.000 0.265 252 S C 0.398 175.371 174.600 0.622 0.000 1.342 252 S CA -0.370 58.226 58.200 0.660 0.000 1.005 252 S CB -0.358 63.035 63.200 0.321 0.000 0.909 252 S HN 0.473 nan 8.310 nan 0.000 0.555 253 H N 0.214 119.584 119.070 0.500 0.000 2.852 253 H HA 0.456 5.012 4.556 -0.000 0.000 0.362 253 H C 0.384 175.921 175.328 0.348 0.000 1.122 253 H CA 0.124 56.415 56.048 0.404 0.000 1.419 253 H CB 0.506 30.506 29.762 0.398 0.000 1.401 253 H HN 0.871 nan 8.280 nan 0.000 0.609 254 A N 2.275 125.355 122.820 0.434 0.000 2.498 254 A HA 0.422 4.742 4.320 -0.000 0.000 0.298 254 A C -0.783 177.010 177.584 0.349 0.000 1.075 254 A CA -0.709 51.549 52.037 0.369 0.000 0.714 254 A CB 1.372 20.536 19.000 0.274 0.000 1.299 254 A HN 0.447 nan 8.150 nan 0.000 0.407 255 V N 1.742 121.877 119.914 0.368 0.000 2.455 255 V HA 0.364 4.484 4.120 -0.000 0.000 0.273 255 V C 0.405 176.595 176.094 0.161 0.000 1.045 255 V CA -0.085 62.398 62.300 0.306 0.000 0.976 255 V CB 0.928 32.983 31.823 0.387 0.000 0.993 255 V HN 0.742 nan 8.190 nan 0.000 0.475 256 V N 5.121 125.076 119.914 0.068 0.000 2.975 256 V HA 1.023 5.143 4.120 -0.000 0.000 0.318 256 V C 0.149 176.222 176.094 -0.034 0.000 1.077 256 V CA 0.210 62.529 62.300 0.033 0.000 1.000 256 V CB 1.967 33.807 31.823 0.029 0.000 1.066 256 V HN 1.168 nan 8.190 nan 0.000 0.452 257 A N 4.294 127.106 122.820 -0.014 0.000 2.586 257 A HA 0.687 5.007 4.320 -0.000 0.000 0.290 257 A C -0.806 176.774 177.584 -0.006 0.000 1.086 257 A CA -0.972 51.045 52.037 -0.034 0.000 0.665 257 A CB 1.082 20.067 19.000 -0.026 0.000 1.279 257 A HN 0.805 nan 8.150 nan 0.000 0.423 258 R N 0.813 121.307 120.500 -0.009 0.000 2.538 258 R HA 0.175 4.515 4.340 -0.000 0.000 0.282 258 R C 1.257 177.564 176.300 0.012 0.000 1.009 258 R CA 0.648 56.752 56.100 0.006 0.000 1.063 258 R CB 0.406 30.707 30.300 0.003 0.000 0.945 258 R HN 0.834 nan 8.270 nan 0.000 0.414 259 S N 0.915 116.626 115.700 0.018 0.000 2.515 259 S HA -0.005 4.464 4.470 -0.000 0.000 0.231 259 S C 0.768 175.377 174.600 0.014 0.000 0.987 259 S CA -0.037 58.174 58.200 0.018 0.000 0.936 259 S CB 0.386 63.598 63.200 0.020 0.000 0.766 259 S HN 0.281 nan 8.310 nan 0.000 0.528 260 V N 3.070 122.990 119.914 0.011 0.000 2.443 260 V HA 0.431 4.551 4.120 -0.000 0.000 0.293 260 V C -0.374 175.724 176.094 0.007 0.000 1.021 260 V CA -0.881 61.424 62.300 0.009 0.000 0.848 260 V CB 0.880 32.707 31.823 0.006 0.000 0.998 260 V HN 0.459 nan 8.190 nan 0.000 0.424 261 N N 3.835 122.540 118.700 0.008 0.000 2.756 261 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 261 N C 1.076 176.589 175.510 0.006 0.000 1.062 261 N CA 0.882 53.936 53.050 0.007 0.000 0.696 261 N CB -0.487 38.003 38.487 0.004 0.000 0.946 261 N HN 0.998 nan 8.380 nan 0.000 0.548 262 G N -0.183 108.623 108.800 0.009 0.000 3.088 262 G HA2 0.009 3.969 3.960 -0.000 0.000 0.217 262 G HA3 0.009 3.969 3.960 -0.000 0.000 0.217 262 G C 0.738 175.646 174.900 0.013 0.000 1.159 262 G CA 0.334 45.438 45.100 0.007 0.000 0.760 262 G HN 0.403 nan 8.290 nan 0.000 0.550 263 K N 0.397 120.809 120.400 0.021 0.000 3.016 263 K HA -0.265 4.055 4.320 -0.000 0.000 0.262 263 K C 1.674 178.307 176.600 0.055 0.000 1.043 263 K CA 0.879 57.185 56.287 0.032 0.000 0.761 263 K CB -1.119 31.393 32.500 0.021 0.000 1.230 263 K HN 0.798 nan 8.250 nan 0.000 0.485 264 E N 0.214 120.449 120.200 0.058 0.000 2.097 264 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 264 E C 0.974 177.657 176.600 0.139 0.000 1.000 264 E CA 1.949 58.402 56.400 0.088 0.000 0.804 264 E CB -0.163 29.575 29.700 0.063 0.000 0.740 264 E HN 0.420 nan 8.360 nan 0.000 0.454 265 D N 0.983 121.454 120.400 0.117 0.000 2.178 265 D HA -0.042 4.598 4.640 -0.000 0.000 0.202 265 D C 1.941 178.343 176.300 0.171 0.000 0.974 265 D CA 1.646 55.741 54.000 0.158 0.000 0.841 265 D CB -0.068 40.797 40.800 0.108 0.000 0.953 265 D HN 0.391 nan 8.370 nan 0.000 0.478 266 A N 0.234 123.123 122.820 0.115 0.000 1.872 266 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 266 A C 2.184 179.828 177.584 0.101 0.000 1.187 266 A CA 0.765 52.854 52.037 0.086 0.000 0.614 266 A CB -0.683 18.350 19.000 0.054 0.000 0.826 266 A HN 0.169 nan 8.150 nan 0.000 0.442 267 I N -1.428 119.220 120.570 0.131 0.000 2.151 267 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 267 I C 2.566 178.789 176.117 0.178 0.000 1.080 267 I CA 1.733 63.135 61.300 0.170 0.000 1.339 267 I CB -0.358 37.744 38.000 0.169 0.000 1.039 267 I HN 0.742 nan 8.210 nan 0.000 0.409 268 W N 2.102 123.435 121.300 0.056 0.000 2.363 268 W HA -0.217 4.443 4.660 -0.001 0.000 0.296 268 W C 2.259 178.806 176.519 0.047 0.000 1.212 268 W CA 1.349 58.720 57.345 0.042 0.000 1.260 268 W CB -0.332 29.154 29.460 0.043 0.000 1.131 268 W HN 0.218 nan 8.180 nan 0.000 0.530 269 N N 1.247 119.910 118.700 -0.061 0.000 2.188 269 N HA -0.185 4.554 4.740 -0.000 0.000 0.184 269 N C 1.801 177.215 175.510 -0.160 0.000 1.018 269 N CA 1.587 54.554 53.050 -0.138 0.000 0.858 269 N CB -0.596 37.896 38.487 0.007 0.000 0.989 269 N HN 0.213 nan 8.380 nan 0.000 0.426 270 L N 1.531 122.705 121.223 -0.082 0.000 1.994 270 L HA -0.059 4.280 4.340 -0.000 0.000 0.208 270 L C 2.094 178.938 176.870 -0.043 0.000 1.071 270 L CA 1.434 56.252 54.840 -0.036 0.000 0.745 270 L CB -0.850 41.216 42.059 0.012 0.000 0.892 270 L HN 0.084 nan 8.230 nan 0.000 0.431 271 L N -0.648 120.476 121.223 -0.166 0.000 2.046 271 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 271 L C 2.842 179.520 176.870 -0.319 0.000 1.077 271 L CA 1.579 56.224 54.840 -0.325 0.000 0.747 271 L CB -0.641 40.981 42.059 -0.728 0.000 0.896 271 L HN 0.335 nan 8.230 nan 0.000 0.432 272 R N 0.091 120.235 120.500 -0.593 0.000 2.096 272 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 272 R C 2.320 178.507 176.300 -0.188 0.000 1.127 272 R CA 1.643 57.456 56.100 -0.478 0.000 0.968 272 R CB -0.031 29.875 30.300 -0.655 0.000 0.861 272 R HN 0.332 nan 8.270 nan 0.000 0.440 273 Q N -0.583 119.131 119.800 -0.143 0.000 2.137 273 Q HA -0.006 4.334 4.340 -0.000 0.000 0.198 273 Q C 1.807 177.813 176.000 0.010 0.000 0.960 273 Q CA 1.396 57.165 55.803 -0.057 0.000 0.847 273 Q CB 0.063 28.779 28.738 -0.037 0.000 0.915 273 Q HN 0.419 nan 8.270 nan 0.000 0.448 274 A N 0.372 123.254 122.820 0.103 0.000 1.898 274 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 274 A C 1.979 179.627 177.584 0.106 0.000 1.181 274 A CA 1.550 53.749 52.037 0.271 0.000 0.620 274 A CB -0.659 18.604 19.000 0.439 0.000 0.819 274 A HN 0.547 nan 8.150 nan 0.000 0.442 275 Q N -0.512 119.316 119.800 0.046 0.000 2.084 275 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 275 Q C 2.022 178.024 176.000 0.004 0.000 0.978 275 Q CA 1.845 57.674 55.803 0.043 0.000 0.844 275 Q CB -0.161 28.656 28.738 0.132 0.000 0.898 275 Q HN 0.787 nan 8.270 nan 0.000 0.426 276 E N -0.391 119.791 120.200 -0.031 0.000 2.106 276 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 276 E C 1.660 178.180 176.600 -0.133 0.000 0.984 276 E CA 0.955 57.318 56.400 -0.063 0.000 0.806 276 E CB 0.268 29.931 29.700 -0.061 0.000 0.750 276 E HN 0.069 nan 8.360 nan 0.000 0.458 277 K N -0.825 119.436 120.400 -0.231 0.000 2.128 277 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 277 K C 0.537 176.732 176.600 -0.675 0.000 1.050 277 K CA 0.766 56.731 56.287 -0.537 0.000 0.966 277 K CB 0.266 32.262 32.500 -0.841 0.000 0.759 277 K HN 0.046 nan 8.250 nan 0.000 0.454 278 F N -0.463 119.495 119.950 0.014 0.000 2.764 278 F HA 0.396 4.923 4.527 -0.001 0.000 0.310 278 F C 1.007 176.726 175.800 -0.134 0.000 1.124 278 F CA -0.884 57.102 58.000 -0.024 0.000 1.252 278 F CB 0.073 39.119 39.000 0.077 0.000 1.010 278 F HN -0.107 nan 8.300 nan 0.000 0.518 279 G N 0.197 109.012 108.800 0.026 0.000 2.525 279 G HA2 0.045 4.004 3.960 -0.000 0.000 0.276 279 G HA3 0.045 4.004 3.960 -0.000 0.000 0.276 279 G C -0.211 174.737 174.900 0.080 0.000 1.388 279 G CA -0.700 44.442 45.100 0.071 0.000 1.050 279 G HN 0.152 nan 8.290 nan 0.000 0.520 280 K N 0.551 121.020 120.400 0.115 0.000 2.466 280 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 280 K C -0.244 176.361 176.600 0.009 0.000 1.048 280 K CA 0.547 56.860 56.287 0.043 0.000 1.088 280 K CB -0.055 32.440 32.500 -0.009 0.000 0.884 280 K HN 0.510 nan 8.250 nan 0.000 0.478 281 D N 3.158 123.560 120.400 0.003 0.000 2.911 281 D HA -0.185 4.455 4.640 -0.000 0.000 0.227 281 D C 0.212 176.514 176.300 0.003 0.000 1.164 281 D CA 0.756 54.756 54.000 -0.001 0.000 0.782 281 D CB -0.134 40.660 40.800 -0.009 0.000 1.094 281 D HN 0.609 nan 8.370 nan 0.000 0.425 282 K N -0.486 119.920 120.400 0.010 0.000 2.308 282 K HA 0.099 4.419 4.320 -0.000 0.000 0.197 282 K C 0.880 177.488 176.600 0.013 0.000 1.049 282 K CA 0.370 56.655 56.287 -0.004 0.000 0.991 282 K CB 0.864 33.348 32.500 -0.027 0.000 0.836 282 K HN 0.181 nan 8.250 nan 0.000 0.500 283 S N 0.611 116.352 115.700 0.068 0.000 2.546 283 S HA 0.343 4.812 4.470 -0.000 0.000 0.272 283 S C -2.455 172.215 174.600 0.117 0.000 1.140 283 S CA -1.142 57.133 58.200 0.126 0.000 0.920 283 S CB 1.882 65.263 63.200 0.300 0.000 1.083 283 S HN -0.142 nan 8.310 nan 0.000 0.476 284 P HA 0.126 nan 4.420 nan 0.000 0.235 284 P C 0.693 178.051 177.300 0.096 0.000 1.177 284 P CA 0.276 63.420 63.100 0.073 0.000 0.785 284 P CB 0.259 31.993 31.700 0.056 0.000 0.885 285 K N -0.820 119.674 120.400 0.155 0.000 2.137 285 K HA 0.111 4.430 4.320 -0.000 0.000 0.202 285 K C 0.618 177.353 176.600 0.225 0.000 1.052 285 K CA 0.619 57.012 56.287 0.176 0.000 0.961 285 K CB -0.096 32.529 32.500 0.209 0.000 0.741 285 K HN 0.219 nan 8.250 nan 0.000 0.452 286 F N 0.727 120.701 119.950 0.040 0.000 2.628 286 F HA 0.257 4.784 4.527 -0.000 0.000 0.309 286 F C -1.754 174.022 175.800 -0.039 0.000 1.108 286 F CA -0.966 56.967 58.000 -0.112 0.000 0.971 286 F CB 1.701 40.426 39.000 -0.458 0.000 1.279 286 F HN -0.268 nan 8.300 nan 0.000 0.441 287 Q N 5.112 124.311 119.800 -1.002 0.000 2.341 287 Q HA 0.394 4.734 4.340 -0.000 0.000 0.268 287 Q C 0.245 175.557 176.000 -1.148 0.000 1.013 287 Q CA -0.533 54.830 55.803 -0.734 0.000 0.798 287 Q CB 1.935 30.444 28.738 -0.381 0.000 1.253 287 Q HN 0.790 nan 8.270 nan 0.000 0.457 288 L N 1.941 122.645 121.223 -0.865 0.000 2.141 288 L HA 0.117 4.457 4.340 -0.000 0.000 0.209 288 L C -0.019 176.383 176.870 -0.780 0.000 1.094 288 L CA 1.699 55.979 54.840 -0.933 0.000 0.763 288 L CB 0.167 41.611 42.059 -1.026 0.000 0.908 288 L HN 0.634 nan 8.230 nan 0.000 0.437 289 F N -0.070 119.707 119.950 -0.288 0.000 2.883 289 F HA 0.641 5.167 4.527 -0.000 0.000 0.312 289 F C 0.772 176.468 175.800 -0.173 0.000 1.246 289 F CA -0.372 57.514 58.000 -0.191 0.000 1.238 289 F CB -0.050 38.828 39.000 -0.203 0.000 1.195 289 F HN -0.006 nan 8.300 nan 0.000 0.526 290 G N -0.867 107.879 108.800 -0.090 0.000 2.660 290 G HA2 0.652 4.612 3.960 -0.000 0.000 0.290 290 G HA3 0.652 4.612 3.960 -0.000 0.000 0.290 290 G C -1.423 173.413 174.900 -0.106 0.000 1.432 290 G CA -0.785 44.261 45.100 -0.090 0.000 0.807 290 G HN 0.030 nan 8.290 nan 0.000 0.485 291 S N 0.544 116.206 115.700 -0.063 0.000 2.564 291 S HA 0.762 5.232 4.470 -0.000 0.000 0.274 291 S C -2.652 171.934 174.600 -0.023 0.000 1.124 291 S CA -0.823 57.354 58.200 -0.038 0.000 0.869 291 S CB 2.342 65.538 63.200 -0.006 0.000 1.105 291 S HN 0.810 nan 8.310 nan 0.000 0.472 292 P HA 0.179 nan 4.420 nan 0.000 0.272 292 P C -0.139 177.166 177.300 0.009 0.000 1.240 292 P CA -0.246 62.857 63.100 0.004 0.000 0.791 292 P CB 0.392 32.103 31.700 0.018 0.000 0.978 293 S N -0.263 115.443 115.700 0.010 0.000 2.593 293 S HA 0.261 4.730 4.470 -0.000 0.000 0.300 293 S C 1.453 176.064 174.600 0.018 0.000 1.267 293 S CA 1.209 59.416 58.200 0.013 0.000 1.065 293 S CB -1.245 61.962 63.200 0.012 0.000 0.807 293 S HN 0.951 nan 8.310 nan 0.000 0.499 294 G N 3.388 112.201 108.800 0.021 0.000 2.175 294 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.244 294 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.244 294 G C -0.105 174.815 174.900 0.032 0.000 0.982 294 G CA 0.160 45.276 45.100 0.026 0.000 0.641 294 G HN 0.695 nan 8.290 nan 0.000 0.527 295 Q N -0.324 119.494 119.800 0.031 0.000 2.387 295 Q HA 0.735 5.074 4.340 -0.000 0.000 0.273 295 Q C -0.463 175.560 176.000 0.038 0.000 1.089 295 Q CA -0.523 55.303 55.803 0.038 0.000 0.824 295 Q CB 2.174 30.932 28.738 0.033 0.000 1.367 295 Q HN 0.193 nan 8.270 nan 0.000 0.443 296 K N 1.466 121.897 120.400 0.051 0.000 2.501 296 K HA 0.215 4.535 4.320 -0.000 0.000 0.252 296 K C -1.261 175.376 176.600 0.062 0.000 0.934 296 K CA -0.496 55.819 56.287 0.048 0.000 0.797 296 K CB 1.481 34.010 32.500 0.049 0.000 1.270 296 K HN 0.525 nan 8.250 nan 0.000 0.431 297 D N 1.189 121.626 120.400 0.061 0.000 2.689 297 D HA -0.200 4.440 4.640 -0.000 0.000 0.237 297 D C -0.401 175.950 176.300 0.085 0.000 1.148 297 D CA 0.553 54.607 54.000 0.090 0.000 0.656 297 D CB -0.849 40.018 40.800 0.111 0.000 1.050 297 D HN 0.151 nan 8.370 nan 0.000 0.426 298 L N 0.567 121.820 121.223 0.050 0.000 2.325 298 L HA 0.241 4.581 4.340 -0.000 0.000 0.284 298 L C 1.817 178.647 176.870 -0.065 0.000 1.089 298 L CA 0.293 55.141 54.840 0.013 0.000 0.836 298 L CB 0.003 42.063 42.059 0.003 0.000 1.184 298 L HN 0.376 nan 8.230 nan 0.000 0.444 299 L N 1.525 122.678 121.223 -0.118 0.000 3.015 299 L HA -0.345 3.994 4.340 -0.000 0.000 0.389 299 L C -0.293 176.201 176.870 -0.627 0.000 0.737 299 L CA 1.317 55.909 54.840 -0.414 0.000 3.213 299 L CB -1.142 40.497 42.059 -0.699 0.000 0.600 299 L HN 0.367 nan 8.230 nan 0.000 0.774 300 F N -0.608 119.424 119.950 0.137 0.000 2.629 300 F HA 0.509 5.036 4.527 -0.001 0.000 0.316 300 F C 0.475 176.384 175.800 0.182 0.000 1.081 300 F CA -0.995 57.145 58.000 0.235 0.000 0.954 300 F CB 1.087 40.265 39.000 0.297 0.000 1.337 300 F HN -0.243 nan 8.300 nan 0.000 0.474 301 K N 0.798 121.411 120.400 0.354 0.000 2.401 301 K HA 0.032 4.352 4.320 -0.000 0.000 0.278 301 K C -0.072 176.594 176.600 0.109 0.000 1.018 301 K CA 0.068 56.436 56.287 0.136 0.000 0.981 301 K CB 0.587 33.069 32.500 -0.029 0.000 0.933 301 K HN 0.559 nan 8.250 nan 0.000 0.477 302 D N 0.416 120.835 120.400 0.032 0.000 2.264 302 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 302 D C 1.551 177.801 176.300 -0.083 0.000 0.966 302 D CA 1.228 55.233 54.000 0.009 0.000 0.864 302 D CB 0.111 40.901 40.800 -0.017 0.000 0.933 302 D HN 0.501 nan 8.370 nan 0.000 0.499 303 S N -0.534 115.068 115.700 -0.164 0.000 2.561 303 S HA 0.229 4.699 4.470 -0.000 0.000 0.225 303 S C 1.078 175.572 174.600 -0.178 0.000 0.977 303 S CA -0.112 57.956 58.200 -0.220 0.000 0.926 303 S CB -0.046 62.925 63.200 -0.382 0.000 0.769 303 S HN 0.206 nan 8.310 nan 0.000 0.533 304 A N 2.083 124.752 122.820 -0.250 0.000 2.407 304 A HA 0.635 4.955 4.320 -0.000 0.000 0.248 304 A C 0.897 177.766 177.584 -1.192 0.000 1.082 304 A CA -0.477 51.190 52.037 -0.617 0.000 0.785 304 A CB -0.107 18.431 19.000 -0.769 0.000 1.020 304 A HN 0.794 nan 8.150 nan 0.000 0.489 305 I N -1.220 118.730 120.570 -1.034 0.000 4.240 305 I HA 0.605 4.775 4.170 -0.000 0.000 0.331 305 I C 0.484 176.175 176.117 -0.710 0.000 1.381 305 I CA 0.239 61.048 61.300 -0.818 0.000 1.136 305 I CB 0.175 37.943 38.000 -0.388 0.000 1.137 305 I HN 0.802 nan 8.210 nan 0.000 0.411 306 G N 0.937 109.170 108.800 -0.945 0.000 2.323 306 G HA2 0.403 4.363 3.960 -0.000 0.000 0.291 306 G HA3 0.403 4.363 3.960 -0.000 0.000 0.291 306 G C -1.960 172.487 174.900 -0.756 0.000 1.278 306 G CA -0.677 44.089 45.100 -0.557 0.000 0.860 306 G HN 0.031 nan 8.290 nan 0.000 0.504 307 F N -0.107 119.862 119.950 0.031 0.000 2.593 307 F HA 0.836 5.363 4.527 -0.000 0.000 0.320 307 F C 0.451 176.420 175.800 0.283 0.000 1.060 307 F CA -0.854 57.227 58.000 0.136 0.000 0.940 307 F CB 2.683 41.796 39.000 0.188 0.000 1.268 307 F HN 0.504 nan 8.300 nan 0.000 0.475 308 S N 1.465 117.450 115.700 0.475 0.000 2.557 308 S HA 0.512 4.981 4.470 -0.000 0.000 0.291 308 S C -0.835 173.859 174.600 0.156 0.000 1.116 308 S CA -0.727 57.643 58.200 0.284 0.000 0.992 308 S CB 1.016 64.285 63.200 0.116 0.000 1.028 308 S HN 0.715 nan 8.310 nan 0.000 0.484 309 R N 2.760 123.107 120.500 -0.255 0.000 2.490 309 R HA 0.465 4.805 4.340 -0.000 0.000 0.280 309 R C -0.098 176.079 176.300 -0.205 0.000 1.077 309 R CA -0.393 55.414 56.100 -0.488 0.000 1.065 309 R CB 0.588 30.174 30.300 -1.189 0.000 1.003 309 R HN 0.589 nan 8.270 nan 0.000 0.470 310 V N 2.498 122.347 119.914 -0.109 0.000 2.567 310 V HA 0.471 4.590 4.120 -0.000 0.000 0.289 310 V C -2.188 173.862 176.094 -0.074 0.000 1.049 310 V CA -2.210 60.062 62.300 -0.045 0.000 0.969 310 V CB 0.870 32.704 31.823 0.018 0.000 0.995 310 V HN 0.744 nan 8.190 nan 0.000 0.471 311 P HA 0.187 nan 4.420 nan 0.000 0.264 311 P C -2.420 174.857 177.300 -0.038 0.000 1.179 311 P CA -0.150 62.921 63.100 -0.048 0.000 0.763 311 P CB -0.548 31.138 31.700 -0.024 0.000 0.806 312 P HA 0.334 nan 4.420 nan 0.000 0.268 312 P C -0.297 176.997 177.300 -0.011 0.000 1.208 312 P CA 0.365 63.448 63.100 -0.029 0.000 0.777 312 P CB 0.461 32.143 31.700 -0.030 0.000 0.875 313 R N -0.363 120.135 120.500 -0.004 0.000 2.548 313 R HA 0.842 5.181 4.340 -0.000 0.000 0.280 313 R C -0.574 175.729 176.300 0.006 0.000 1.061 313 R CA 0.155 56.258 56.100 0.004 0.000 0.915 313 R CB 0.435 30.741 30.300 0.011 0.000 1.210 313 R HN 0.709 nan 8.270 nan 0.000 0.442 314 I N 0.000 120.574 120.570 0.007 0.000 2.984 314 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 314 I CA 0.000 nan 61.300 nan 0.000 1.566 314 I CB 0.000 nan 38.000 nan 0.000 1.214 314 I HN 0.000 nan 8.210 nan 0.000 0.494