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 1gad_1_P DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLXDADY MAYMLKYDST DATA SEQUENCE HGRFDGTVEV KDGHLIVNGK KIRVTAERDP ANLKWDEVGV DVVAEATGLF DATA SEQUENCE LTDETARKHI TAGAKKVVMT GPKDNTPMFV KGANFDKYGX XQDIVSNASC DATA SEQUENCE TTNCLAPLAK VINDNFGIIE GLMTTVHATT ATQKTVDGPS HKDWRGGRGA DATA SEQUENCE SQNIIPSSTG AAKAVGKVLP ELNGKLTGMA FRVPTPNVSV VDLTVRLEKA DATA SEQUENCE ATYEQIKAAV KAAAEGEMKG VLGYTEDDVV STDFNGEVCT SVFDAKAGIA DATA SEQUENCE LNDNFVKLVS WYDNETGYSN KVLDLIAHIS K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.683 174.700 -0.029 0.000 1.109 0 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 0 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 1 I N 4.630 125.178 120.570 -0.038 0.000 2.331 1 I HA 0.421 4.592 4.170 0.002 0.000 0.292 1 I C 0.413 176.504 176.117 -0.044 0.000 0.998 1 I CA -0.712 60.560 61.300 -0.046 0.000 1.267 1 I CB 1.394 39.357 38.000 -0.061 0.000 1.386 1 I HN 0.408 nan 8.210 nan 0.000 0.476 2 K N 5.719 126.096 120.400 -0.039 0.000 2.253 2 K HA 0.499 4.820 4.320 0.002 0.000 0.277 2 K C -0.904 175.664 176.600 -0.053 0.000 1.053 2 K CA -0.456 55.813 56.287 -0.030 0.000 0.892 2 K CB 1.532 34.028 32.500 -0.007 0.000 1.102 2 K HN 0.321 nan 8.250 nan 0.000 0.469 3 V N 1.713 121.595 119.914 -0.054 0.000 2.630 3 V HA 0.584 4.705 4.120 0.002 0.000 0.305 3 V C 0.486 176.534 176.094 -0.078 0.000 1.046 3 V CA -0.846 61.398 62.300 -0.094 0.000 0.934 3 V CB 1.891 33.668 31.823 -0.077 0.000 1.003 3 V HN 0.904 nan 8.190 nan 0.000 0.451 4 G N 3.148 111.816 108.800 -0.221 0.000 2.566 4 G HA2 0.734 4.695 3.960 0.002 0.000 0.311 4 G HA3 0.734 4.695 3.960 0.002 0.000 0.311 4 G C -1.121 173.629 174.900 -0.251 0.000 1.322 4 G CA -0.564 44.406 45.100 -0.218 0.000 0.969 4 G HN 0.582 nan 8.290 nan 0.000 0.490 5 I N 1.757 122.358 120.570 0.051 0.000 2.354 5 I HA 0.237 4.408 4.170 0.002 0.000 0.292 5 I C -0.556 175.708 176.117 0.245 0.000 0.989 5 I CA -0.888 60.482 61.300 0.117 0.000 1.188 5 I CB 2.046 40.189 38.000 0.240 0.000 1.342 5 I HN 0.315 nan 8.210 nan 0.000 0.457 6 N N 4.641 123.467 118.700 0.210 0.000 2.476 6 N HA 0.578 5.319 4.740 0.002 0.000 0.257 6 N C -0.378 175.299 175.510 0.278 0.000 0.970 6 N CA 0.027 53.284 53.050 0.345 0.000 0.938 6 N CB 1.378 40.138 38.487 0.456 0.000 1.144 6 N HN 0.844 nan 8.380 nan 0.000 0.500 7 G N 2.970 111.931 108.800 0.268 0.000 2.860 7 G HA2 -0.193 3.768 3.960 0.002 0.000 0.547 7 G HA3 -0.193 3.768 3.960 0.002 0.000 0.547 7 G C -0.726 174.324 174.900 0.251 0.000 1.103 7 G CA -0.783 44.447 45.100 0.218 0.000 1.126 7 G HN 0.487 nan 8.290 nan 0.000 0.490 8 F N 3.587 123.562 119.950 0.042 0.000 2.871 8 F HA 0.517 5.045 4.527 0.001 0.000 0.317 8 F C 1.198 176.990 175.800 -0.013 0.000 1.193 8 F CA -0.122 57.877 58.000 -0.001 0.000 1.311 8 F CB -0.149 38.819 39.000 -0.054 0.000 1.380 8 F HN 0.598 nan 8.300 nan 0.000 0.557 9 G N 0.988 109.781 108.800 -0.013 0.000 2.574 9 G HA2 0.148 4.109 3.960 0.002 0.000 0.248 9 G HA3 0.148 4.109 3.960 0.002 0.000 0.248 9 G C 1.062 175.891 174.900 -0.118 0.000 1.422 9 G CA -0.420 44.644 45.100 -0.059 0.000 1.051 9 G HN 0.131 nan 8.290 nan 0.000 0.560 10 R N -0.760 119.708 120.500 -0.053 0.000 2.096 10 R HA -0.079 4.262 4.340 0.002 0.000 0.240 10 R C 2.372 178.665 176.300 -0.011 0.000 1.139 10 R CA 0.914 56.996 56.100 -0.028 0.000 0.952 10 R CB -0.862 29.450 30.300 0.019 0.000 0.854 10 R HN 0.402 nan 8.270 nan 0.000 0.436 11 I N -0.239 120.344 120.570 0.022 0.000 2.286 11 I HA -0.068 4.103 4.170 0.002 0.000 0.245 11 I C 2.418 178.567 176.117 0.055 0.000 1.104 11 I CA 1.361 62.704 61.300 0.072 0.000 1.397 11 I CB -1.769 36.303 38.000 0.121 0.000 1.072 11 I HN 0.195 nan 8.210 nan 0.000 0.417 12 G N 1.128 109.947 108.800 0.031 0.000 2.440 12 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 12 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 12 G C 1.874 176.750 174.900 -0.041 0.000 1.154 12 G CA 0.364 45.506 45.100 0.071 0.000 0.767 12 G HN 0.325 nan 8.290 nan 0.000 0.552 13 R N -0.342 119.940 120.500 -0.363 0.000 2.090 13 R HA 0.066 4.407 4.340 0.002 0.000 0.228 13 R C 2.375 178.614 176.300 -0.101 0.000 1.110 13 R CA 0.730 56.502 56.100 -0.547 0.000 0.973 13 R CB -0.249 29.605 30.300 -0.743 0.000 0.869 13 R HN 0.286 nan 8.270 nan 0.000 0.440 14 I N 0.440 120.983 120.570 -0.045 0.000 2.617 14 I HA -0.130 4.041 4.170 0.002 0.000 0.256 14 I C 2.298 178.442 176.117 0.045 0.000 1.167 14 I CA 0.908 62.205 61.300 -0.005 0.000 1.469 14 I CB -0.725 37.251 38.000 -0.039 0.000 1.098 14 I HN -0.077 nan 8.210 nan 0.000 0.436 15 V N 0.654 120.616 119.914 0.080 0.000 2.358 15 V HA -0.275 3.846 4.120 0.002 0.000 0.246 15 V C 2.367 178.527 176.094 0.111 0.000 1.047 15 V CA 1.560 63.912 62.300 0.086 0.000 1.035 15 V CB -0.657 31.226 31.823 0.100 0.000 0.658 15 V HN 0.269 nan 8.190 nan 0.000 0.452 16 F N 1.267 121.252 119.950 0.057 0.000 2.102 16 F HA -0.199 4.329 4.527 0.002 0.000 0.298 16 F C 2.575 178.436 175.800 0.101 0.000 1.105 16 F CA 1.862 59.924 58.000 0.103 0.000 1.239 16 F CB -0.188 38.933 39.000 0.201 0.000 0.991 16 F HN -0.033 nan 8.300 nan 0.000 0.474 17 R N 0.022 120.673 120.500 0.253 0.000 2.096 17 R HA -0.092 4.249 4.340 0.002 0.000 0.235 17 R C 2.431 178.769 176.300 0.062 0.000 1.127 17 R CA 1.157 57.394 56.100 0.228 0.000 0.968 17 R CB -0.768 29.694 30.300 0.270 0.000 0.861 17 R HN 0.390 nan 8.270 nan 0.000 0.440 18 A N 1.091 123.922 122.820 0.018 0.000 1.930 18 A HA -0.062 4.259 4.320 0.002 0.000 0.217 18 A C 2.322 179.878 177.584 -0.047 0.000 1.175 18 A CA 1.503 53.531 52.037 -0.015 0.000 0.627 18 A CB -0.571 18.422 19.000 -0.012 0.000 0.815 18 A HN 0.380 nan 8.150 nan 0.000 0.443 19 A N -0.891 121.876 122.820 -0.088 0.000 2.019 19 A HA -0.159 4.162 4.320 0.002 0.000 0.219 19 A C 1.989 179.487 177.584 -0.142 0.000 1.164 19 A CA 1.541 53.501 52.037 -0.129 0.000 0.644 19 A CB -0.389 18.500 19.000 -0.185 0.000 0.805 19 A HN 0.496 nan 8.150 nan 0.000 0.449 20 Q N 0.145 119.855 119.800 -0.150 0.000 2.226 20 Q HA -0.125 4.216 4.340 0.002 0.000 0.204 20 Q C 1.261 177.227 176.000 -0.058 0.000 0.975 20 Q CA 1.525 57.270 55.803 -0.096 0.000 0.866 20 Q CB -0.320 28.411 28.738 -0.011 0.000 0.915 20 Q HN 0.755 nan 8.270 nan 0.000 0.440 21 K N 0.228 120.598 120.400 -0.050 0.000 2.404 21 K HA 0.125 4.446 4.320 0.002 0.000 0.194 21 K C 0.267 176.846 176.600 -0.036 0.000 1.023 21 K CA 0.046 56.309 56.287 -0.039 0.000 1.094 21 K CB 0.495 32.976 32.500 -0.032 0.000 0.841 21 K HN -0.014 nan 8.250 nan 0.000 0.523 22 R N 0.356 120.829 120.500 -0.044 0.000 2.445 22 R HA 0.141 4.482 4.340 0.002 0.000 0.308 22 R C 0.697 176.974 176.300 -0.039 0.000 0.961 22 R CA -0.208 55.869 56.100 -0.038 0.000 0.862 22 R CB 1.599 31.874 30.300 -0.041 0.000 1.144 22 R HN 0.058 nan 8.270 nan 0.000 0.447 23 S N 0.634 116.316 115.700 -0.030 0.000 2.458 23 S HA -0.123 4.348 4.470 0.002 0.000 0.223 23 S C 1.243 175.826 174.600 -0.027 0.000 1.019 23 S CA 0.773 58.957 58.200 -0.027 0.000 0.937 23 S CB 0.003 63.191 63.200 -0.020 0.000 0.788 23 S HN 0.744 nan 8.310 nan 0.000 0.511 24 D N 1.441 121.824 120.400 -0.028 0.000 2.277 24 D HA 0.055 4.696 4.640 0.002 0.000 0.208 24 D C 0.592 176.870 176.300 -0.037 0.000 0.962 24 D CA 0.341 54.323 54.000 -0.029 0.000 0.865 24 D CB -0.213 40.571 40.800 -0.027 0.000 0.939 24 D HN 0.443 nan 8.370 nan 0.000 0.510 25 I N 0.135 120.680 120.570 -0.042 0.000 2.530 25 I HA 0.310 4.481 4.170 0.002 0.000 0.297 25 I C -0.386 175.697 176.117 -0.056 0.000 1.011 25 I CA -0.931 60.339 61.300 -0.050 0.000 1.107 25 I CB 2.328 40.295 38.000 -0.056 0.000 1.285 25 I HN -0.116 nan 8.210 nan 0.000 0.436 26 E N 6.735 126.904 120.200 -0.051 0.000 2.287 26 E HA 0.321 4.672 4.350 0.002 0.000 0.274 26 E C -1.557 175.024 176.600 -0.032 0.000 0.896 26 E CA -0.691 55.680 56.400 -0.049 0.000 0.788 26 E CB 1.456 31.139 29.700 -0.029 0.000 1.244 26 E HN 0.361 nan 8.360 nan 0.000 0.408 27 I N 5.679 126.226 120.570 -0.039 0.000 2.452 27 I HA 0.026 4.197 4.170 0.002 0.000 0.287 27 I C 1.265 177.434 176.117 0.087 0.000 1.079 27 I CA -0.049 61.277 61.300 0.044 0.000 1.387 27 I CB 0.798 38.871 38.000 0.122 0.000 1.404 27 I HN 0.605 nan 8.210 nan 0.000 0.522 28 V N 2.927 122.893 119.914 0.088 0.000 3.556 28 V HA 0.733 4.854 4.120 0.002 0.000 0.287 28 V C 0.456 176.607 176.094 0.095 0.000 1.422 28 V CA 0.228 62.577 62.300 0.080 0.000 1.038 28 V CB 0.303 32.161 31.823 0.058 0.000 0.850 28 V HN 0.780 nan 8.190 nan 0.000 0.437 29 A N 0.179 123.088 122.820 0.148 0.000 2.594 29 A HA 0.852 5.173 4.320 0.002 0.000 0.296 29 A C -1.409 176.301 177.584 0.210 0.000 1.061 29 A CA -0.475 51.662 52.037 0.166 0.000 0.689 29 A CB 1.535 20.692 19.000 0.262 0.000 1.280 29 A HN 0.302 nan 8.150 nan 0.000 0.406 30 I N 1.219 121.848 120.570 0.098 0.000 2.619 30 I HA 0.430 4.601 4.170 0.002 0.000 0.292 30 I C -0.659 175.481 176.117 0.038 0.000 1.100 30 I CA -0.623 60.701 61.300 0.039 0.000 1.043 30 I CB 2.646 40.464 38.000 -0.302 0.000 1.239 30 I HN 0.752 nan 8.210 nan 0.000 0.420 31 N N 3.777 122.561 118.700 0.139 0.000 2.225 31 N HA 0.538 5.279 4.740 0.002 0.000 0.298 31 N C -1.607 173.985 175.510 0.137 0.000 1.076 31 N CA -0.305 52.811 53.050 0.111 0.000 0.792 31 N CB 2.235 40.813 38.487 0.152 0.000 1.498 31 N HN 0.687 nan 8.380 nan 0.000 0.474 32 D N 1.669 122.127 120.400 0.097 0.000 3.145 32 D HA 0.290 4.931 4.640 0.002 0.000 0.345 32 D C -1.064 175.292 176.300 0.093 0.000 1.391 32 D CA -0.269 53.803 54.000 0.119 0.000 0.930 32 D CB 0.642 41.515 40.800 0.122 0.000 1.451 32 D HN 0.439 nan 8.370 nan 0.000 0.555 33 L N 1.506 122.784 121.223 0.092 0.000 3.154 33 L HA 0.304 4.645 4.340 0.002 0.000 0.266 33 L C -0.632 176.293 176.870 0.093 0.000 1.300 33 L CA -0.207 54.684 54.840 0.084 0.000 1.028 33 L CB 0.311 42.422 42.059 0.088 0.000 1.412 33 L HN 0.096 nan 8.230 nan 0.000 0.564 37 A N 1.000 123.842 122.820 0.036 0.000 1.940 37 A HA -0.199 4.122 4.320 0.002 0.000 0.219 37 A C 1.509 179.120 177.584 0.045 0.000 1.176 37 A CA 2.404 54.447 52.037 0.010 0.000 0.631 37 A CB -0.468 18.525 19.000 -0.011 0.000 0.814 37 A HN 0.673 nan 8.150 nan 0.000 0.446 38 D N -2.061 118.386 120.400 0.078 0.000 2.183 38 D HA -0.185 4.456 4.640 0.002 0.000 0.203 38 D C 1.739 178.177 176.300 0.229 0.000 0.969 38 D CA 1.169 55.237 54.000 0.114 0.000 0.842 38 D CB -0.653 40.192 40.800 0.076 0.000 0.957 38 D HN 0.450 nan 8.370 nan 0.000 0.484 39 Y N 1.176 121.518 120.300 0.070 0.000 2.263 39 Y HA 0.109 4.660 4.550 0.002 0.000 0.292 39 Y C 2.415 178.432 175.900 0.195 0.000 1.130 39 Y CA 0.720 58.896 58.100 0.126 0.000 1.179 39 Y CB -0.428 38.083 38.460 0.086 0.000 0.998 39 Y HN -0.130 nan 8.280 nan 0.000 0.532 40 M N -0.753 118.923 119.600 0.127 0.000 2.159 40 M HA -0.180 4.301 4.480 0.002 0.000 0.263 40 M C 2.385 178.729 176.300 0.074 0.000 1.063 40 M CA 1.633 56.952 55.300 0.033 0.000 1.110 40 M CB -0.465 32.052 32.600 -0.139 0.000 1.374 40 M HN 0.300 nan 8.290 nan 0.000 0.411 41 A N -0.509 122.353 122.820 0.069 0.000 1.933 41 A HA -0.225 4.096 4.320 0.002 0.000 0.218 41 A C 1.973 179.627 177.584 0.116 0.000 1.175 41 A CA 1.418 53.481 52.037 0.044 0.000 0.628 41 A CB -1.012 18.023 19.000 0.057 0.000 0.814 41 A HN 0.607 nan 8.150 nan 0.000 0.444 42 Y N 0.225 120.598 120.300 0.121 0.000 2.200 42 Y HA -0.156 4.395 4.550 0.002 0.000 0.290 42 Y C 2.220 178.227 175.900 0.179 0.000 1.137 42 Y CA 2.086 60.310 58.100 0.207 0.000 1.163 42 Y CB -0.303 38.354 38.460 0.328 0.000 0.988 42 Y HN 0.262 nan 8.280 nan 0.000 0.518 43 M N -0.480 119.129 119.600 0.015 0.000 2.296 43 M HA -0.159 4.322 4.480 0.002 0.000 0.265 43 M C 2.197 178.408 176.300 -0.148 0.000 1.064 43 M CA 1.201 56.417 55.300 -0.139 0.000 1.109 43 M CB -0.238 32.297 32.600 -0.108 0.000 1.396 43 M HN 0.413 nan 8.290 nan 0.000 0.430 44 L N 0.239 121.416 121.223 -0.078 0.000 2.068 44 L HA -0.174 4.167 4.340 0.002 0.000 0.204 44 L C 2.482 179.248 176.870 -0.173 0.000 1.076 44 L CA 1.453 56.198 54.840 -0.159 0.000 0.753 44 L CB -0.297 41.638 42.059 -0.207 0.000 0.910 44 L HN 0.262 nan 8.230 nan 0.000 0.439 45 K N -0.785 119.497 120.400 -0.197 0.000 2.026 45 K HA -0.169 4.152 4.320 0.002 0.000 0.208 45 K C -0.339 176.010 176.600 -0.417 0.000 1.048 45 K CA 1.238 57.345 56.287 -0.299 0.000 0.929 45 K CB -0.010 32.207 32.500 -0.471 0.000 0.713 45 K HN 0.140 nan 8.250 nan 0.000 0.439 46 Y N 0.025 120.241 120.300 -0.140 0.000 2.393 46 Y HA 0.328 4.879 4.550 0.002 0.000 0.341 46 Y C -0.627 175.192 175.900 -0.135 0.000 0.988 46 Y CA -1.341 56.675 58.100 -0.140 0.000 1.078 46 Y CB 1.722 40.035 38.460 -0.244 0.000 1.203 46 Y HN -0.051 nan 8.280 nan 0.000 0.453 47 D N 0.824 121.287 120.400 0.106 0.000 2.855 47 D HA 0.187 4.828 4.640 0.002 0.000 0.241 47 D C -0.104 176.218 176.300 0.036 0.000 1.277 47 D CA -0.101 53.930 54.000 0.052 0.000 0.918 47 D CB 1.990 42.842 40.800 0.086 0.000 1.462 47 D HN 0.577 nan 8.370 nan 0.000 0.559 48 S N 1.524 117.226 115.700 0.003 0.000 2.399 48 S HA -0.107 4.364 4.470 0.002 0.000 0.231 48 S C 1.677 176.237 174.600 -0.067 0.000 1.022 48 S CA 1.269 59.458 58.200 -0.017 0.000 0.983 48 S CB 0.222 63.411 63.200 -0.017 0.000 0.803 48 S HN 0.564 nan 8.310 nan 0.000 0.480 49 T N 0.266 114.739 114.554 -0.134 0.000 2.983 49 T HA 0.073 4.424 4.350 0.002 0.000 0.250 49 T C 1.177 175.624 174.700 -0.422 0.000 1.037 49 T CA 0.604 62.513 62.100 -0.319 0.000 1.142 49 T CB -0.118 68.454 68.868 -0.493 0.000 0.876 49 T HN 0.444 nan 8.240 nan 0.000 0.455 50 H N 0.443 119.524 119.070 0.019 0.000 2.586 50 H HA 0.453 5.010 4.556 0.002 0.000 0.273 50 H C 1.435 176.784 175.328 0.034 0.000 0.997 50 H CA 0.512 56.575 56.048 0.025 0.000 1.177 50 H CB 0.133 29.915 29.762 0.033 0.000 1.471 50 H HN 0.504 nan 8.280 nan 0.000 0.538 51 G N 1.630 110.491 108.800 0.101 0.000 2.796 51 G HA2 -0.239 3.722 3.960 0.002 0.000 0.571 51 G HA3 -0.239 3.722 3.960 0.002 0.000 0.571 51 G C -0.462 174.508 174.900 0.117 0.000 1.370 51 G CA -0.855 44.303 45.100 0.096 0.000 0.856 51 G HN 0.317 nan 8.290 nan 0.000 0.538 52 R N -0.853 119.710 120.500 0.104 0.000 2.643 52 R HA 0.356 4.697 4.340 0.002 0.000 0.270 52 R C 0.482 176.837 176.300 0.092 0.000 1.061 52 R CA -0.228 55.919 56.100 0.078 0.000 1.107 52 R CB 0.376 30.706 30.300 0.050 0.000 0.999 52 R HN 0.506 nan 8.270 nan 0.000 0.460 53 F N 3.922 123.838 119.950 -0.056 0.000 2.538 53 F HA -0.042 4.486 4.527 0.002 0.000 0.371 53 F C 0.432 176.227 175.800 -0.008 0.000 1.087 53 F CA -0.789 57.204 58.000 -0.012 0.000 1.250 53 F CB 0.422 39.418 39.000 -0.007 0.000 1.110 53 F HN 0.504 nan 8.300 nan 0.000 0.570 54 D N 5.006 124.985 120.400 -0.703 0.000 2.441 54 D HA 0.515 5.156 4.640 0.002 0.000 0.221 54 D C 0.079 175.869 176.300 -0.851 0.000 1.156 54 D CA 0.010 53.673 54.000 -0.562 0.000 0.896 54 D CB 0.530 41.145 40.800 -0.309 0.000 1.028 54 D HN 0.866 nan 8.370 nan 0.000 0.509 55 G N 1.551 110.024 108.800 -0.545 0.000 2.341 55 G HA2 0.313 4.274 3.960 0.002 0.000 0.293 55 G HA3 0.313 4.274 3.960 0.002 0.000 0.293 55 G C -0.963 174.002 174.900 0.108 0.000 1.298 55 G CA -0.502 44.447 45.100 -0.252 0.000 0.868 55 G HN 0.543 nan 8.290 nan 0.000 0.540 56 T N -1.805 112.875 114.554 0.210 0.000 2.829 56 T HA 0.694 5.045 4.350 0.002 0.000 0.282 56 T C -0.477 174.370 174.700 0.245 0.000 0.990 56 T CA -0.757 61.461 62.100 0.197 0.000 1.028 56 T CB 1.890 70.826 68.868 0.115 0.000 0.951 56 T HN 1.158 nan 8.240 nan 0.000 0.460 57 V N 3.471 123.488 119.914 0.172 0.000 2.443 57 V HA 0.581 4.702 4.120 0.002 0.000 0.293 57 V C -0.275 175.860 176.094 0.069 0.000 1.021 57 V CA -0.819 61.541 62.300 0.099 0.000 0.848 57 V CB 1.107 32.950 31.823 0.034 0.000 0.998 57 V HN 1.110 nan 8.190 nan 0.000 0.424 58 E N 3.968 124.204 120.200 0.059 0.000 2.293 58 E HA 0.737 5.088 4.350 0.002 0.000 0.270 58 E C -1.824 174.801 176.600 0.041 0.000 0.879 58 E CA -0.901 55.530 56.400 0.052 0.000 0.756 58 E CB 2.583 32.315 29.700 0.054 0.000 1.208 58 E HN 0.279 nan 8.360 nan 0.000 0.428 59 V N 3.167 123.102 119.914 0.036 0.000 2.333 59 V HA 0.340 4.461 4.120 0.002 0.000 0.274 59 V C -0.167 175.938 176.094 0.018 0.000 1.028 59 V CA -0.502 61.813 62.300 0.025 0.000 0.851 59 V CB 0.864 32.700 31.823 0.023 0.000 1.000 59 V HN 0.634 nan 8.190 nan 0.000 0.456 60 K N 4.099 124.510 120.400 0.019 0.000 2.535 60 K HA 0.319 4.640 4.320 0.002 0.000 0.253 60 K C -0.461 176.123 176.600 -0.027 0.000 0.953 60 K CA -0.440 55.852 56.287 0.008 0.000 0.863 60 K CB 0.867 33.385 32.500 0.029 0.000 1.111 60 K HN 0.686 nan 8.250 nan 0.000 0.431 61 D N 3.291 123.653 120.400 -0.063 0.000 2.718 61 D HA -0.163 4.478 4.640 0.002 0.000 0.242 61 D C 0.608 176.726 176.300 -0.304 0.000 1.123 61 D CA 1.935 55.859 54.000 -0.126 0.000 0.690 61 D CB -1.080 39.672 40.800 -0.080 0.000 1.059 61 D HN 1.042 nan 8.370 nan 0.000 0.429 62 G N -0.203 108.453 108.800 -0.240 0.000 2.175 62 G HA2 -0.327 3.633 3.960 0.002 0.000 0.265 62 G HA3 -0.327 3.633 3.960 0.002 0.000 0.265 62 G C 0.268 174.950 174.900 -0.364 0.000 0.979 62 G CA 0.845 45.760 45.100 -0.307 0.000 0.663 62 G HN 0.725 nan 8.290 nan 0.000 0.533 63 H N -1.198 117.861 119.070 -0.019 0.000 2.855 63 H HA 0.697 5.254 4.556 0.002 0.000 0.363 63 H C 0.341 175.651 175.328 -0.031 0.000 1.185 63 H CA -0.976 55.055 56.048 -0.029 0.000 1.174 63 H CB 1.162 30.914 29.762 -0.017 0.000 1.857 63 H HN 0.136 nan 8.280 nan 0.000 0.565 64 L N 1.850 123.134 121.223 0.102 0.000 2.334 64 L HA 0.359 4.700 4.340 0.002 0.000 0.275 64 L C -0.200 176.703 176.870 0.055 0.000 1.036 64 L CA -0.699 54.157 54.840 0.027 0.000 0.807 64 L CB 1.147 43.164 42.059 -0.070 0.000 1.231 64 L HN 0.302 nan 8.230 nan 0.000 0.438 65 I N 3.804 124.408 120.570 0.057 0.000 2.420 65 I HA 0.297 4.468 4.170 0.002 0.000 0.282 65 I C -0.466 175.708 176.117 0.094 0.000 1.019 65 I CA -0.381 60.964 61.300 0.075 0.000 1.130 65 I CB 1.602 39.644 38.000 0.069 0.000 1.262 65 I HN 0.171 nan 8.210 nan 0.000 0.454 66 V N 6.756 126.748 119.914 0.131 0.000 2.357 66 V HA 0.376 4.497 4.120 0.002 0.000 0.284 66 V C 0.519 176.736 176.094 0.206 0.000 1.018 66 V CA -0.667 61.754 62.300 0.201 0.000 0.841 66 V CB 1.174 33.171 31.823 0.290 0.000 0.991 66 V HN 0.791 nan 8.190 nan 0.000 0.437 67 N N 4.431 123.252 118.700 0.202 0.000 2.721 67 N HA -0.244 4.497 4.740 0.002 0.000 0.249 67 N C 1.172 176.739 175.510 0.095 0.000 1.072 67 N CA 1.411 54.546 53.050 0.142 0.000 0.710 67 N CB -1.042 37.532 38.487 0.145 0.000 0.993 67 N HN 1.438 nan 8.380 nan 0.000 0.547 68 G N -0.809 108.044 108.800 0.088 0.000 2.579 68 G HA2 -0.354 3.607 3.960 0.002 0.000 0.222 68 G HA3 -0.354 3.607 3.960 0.002 0.000 0.222 68 G C 0.015 174.954 174.900 0.065 0.000 1.201 68 G CA 0.518 45.658 45.100 0.065 0.000 0.710 68 G HN 0.436 nan 8.290 nan 0.000 0.516 69 K N 1.717 122.160 120.400 0.073 0.000 2.401 69 K HA 0.283 4.604 4.320 0.002 0.000 0.278 69 K C 0.368 177.013 176.600 0.074 0.000 1.018 69 K CA -0.015 56.312 56.287 0.067 0.000 0.981 69 K CB 1.114 33.654 32.500 0.066 0.000 0.933 69 K HN 0.422 nan 8.250 nan 0.000 0.477 70 K N 3.573 124.006 120.400 0.054 0.000 2.234 70 K HA 0.229 4.550 4.320 0.002 0.000 0.282 70 K C -0.829 175.789 176.600 0.031 0.000 1.039 70 K CA -0.361 55.954 56.287 0.046 0.000 0.928 70 K CB 0.508 33.027 32.500 0.032 0.000 1.039 70 K HN 0.428 nan 8.250 nan 0.000 0.470 71 I N 4.389 124.973 120.570 0.023 0.000 2.439 71 I HA 0.257 4.428 4.170 0.002 0.000 0.285 71 I C -0.009 176.057 176.117 -0.085 0.000 1.021 71 I CA -0.686 60.615 61.300 0.002 0.000 1.091 71 I CB 1.706 39.739 38.000 0.055 0.000 1.242 71 I HN 0.575 nan 8.210 nan 0.000 0.439 72 R N 5.607 126.007 120.500 -0.168 0.000 2.489 72 R HA 0.410 4.751 4.340 0.002 0.000 0.287 72 R C -1.300 174.923 176.300 -0.129 0.000 1.053 72 R CA -0.028 55.866 56.100 -0.343 0.000 1.036 72 R CB 0.680 30.805 30.300 -0.291 0.000 0.966 72 R HN 0.444 nan 8.270 nan 0.000 0.432 73 V N 4.630 124.549 119.914 0.009 0.000 2.448 73 V HA 0.370 4.491 4.120 0.002 0.000 0.295 73 V C -0.024 176.103 176.094 0.055 0.000 1.025 73 V CA -0.529 61.794 62.300 0.038 0.000 0.859 73 V CB 1.887 33.746 31.823 0.060 0.000 0.988 73 V HN 1.043 nan 8.190 nan 0.000 0.431 74 T N 1.207 115.754 114.554 -0.012 0.000 2.887 74 T HA 0.829 5.180 4.350 0.002 0.000 0.292 74 T C -0.186 174.508 174.700 -0.010 0.000 1.087 74 T CA -0.339 61.747 62.100 -0.023 0.000 1.009 74 T CB 2.321 71.132 68.868 -0.095 0.000 1.203 74 T HN 0.930 nan 8.240 nan 0.000 0.518 75 A N 0.649 123.467 122.820 -0.004 0.000 2.992 75 A HA 0.511 4.832 4.320 0.002 0.000 0.263 75 A C -0.045 177.550 177.584 0.018 0.000 0.928 75 A CA -0.482 51.567 52.037 0.020 0.000 1.061 75 A CB 0.072 19.088 19.000 0.028 0.000 1.173 75 A HN 0.606 nan 8.150 nan 0.000 0.482 76 E N 0.695 120.895 120.200 -0.000 0.000 2.194 76 E HA 0.168 4.519 4.350 0.002 0.000 0.284 76 E C 0.928 177.552 176.600 0.040 0.000 1.035 76 E CA -0.269 56.128 56.400 -0.006 0.000 0.836 76 E CB 1.114 30.776 29.700 -0.062 0.000 1.070 76 E HN 0.556 nan 8.360 nan 0.000 0.401 77 R N 2.763 123.293 120.500 0.051 0.000 2.148 77 R HA -0.040 4.300 4.340 0.002 0.000 0.223 77 R C 0.203 176.565 176.300 0.104 0.000 1.088 77 R CA 0.656 56.815 56.100 0.098 0.000 0.985 77 R CB 0.425 30.776 30.300 0.084 0.000 0.880 77 R HN 0.416 nan 8.270 nan 0.000 0.451 78 D N -0.180 120.230 120.400 0.017 0.000 2.349 78 D HA 0.127 4.768 4.640 0.002 0.000 0.232 78 D C -2.051 174.166 176.300 -0.138 0.000 1.071 78 D CA -2.278 51.684 54.000 -0.063 0.000 0.832 78 D CB 2.061 42.825 40.800 -0.061 0.000 1.086 78 D HN -0.060 nan 8.370 nan 0.000 0.504 79 P HA -0.113 nan 4.420 nan 0.000 0.218 79 P C 0.947 178.094 177.300 -0.255 0.000 1.146 79 P CA 0.827 63.722 63.100 -0.341 0.000 0.813 79 P CB 0.241 31.446 31.700 -0.824 0.000 0.778 80 A N -0.666 122.020 122.820 -0.222 0.000 2.121 80 A HA -0.140 4.181 4.320 0.002 0.000 0.218 80 A C 1.584 179.097 177.584 -0.119 0.000 1.154 80 A CA 1.346 53.298 52.037 -0.141 0.000 0.679 80 A CB -1.357 17.574 19.000 -0.116 0.000 0.795 80 A HN 0.289 nan 8.150 nan 0.000 0.458 81 N N -0.499 118.118 118.700 -0.137 0.000 2.251 81 N HA 0.290 5.031 4.740 0.002 0.000 0.217 81 N C 0.742 176.126 175.510 -0.210 0.000 1.124 81 N CA -0.166 52.803 53.050 -0.136 0.000 0.843 81 N CB 0.239 38.665 38.487 -0.101 0.000 1.024 81 N HN 0.373 nan 8.380 nan 0.000 0.501 82 L N 0.701 121.733 121.223 -0.319 0.000 2.418 82 L HA 0.082 4.423 4.340 0.002 0.000 0.218 82 L C 0.481 176.944 176.870 -0.678 0.000 1.125 82 L CA 0.326 54.786 54.840 -0.633 0.000 0.835 82 L CB -0.215 41.214 42.059 -1.050 0.000 0.953 82 L HN 0.126 nan 8.230 nan 0.000 0.454 83 K N -0.568 119.608 120.400 -0.374 0.000 3.156 83 K HA -0.248 4.073 4.320 0.002 0.000 0.266 83 K C 0.455 176.962 176.600 -0.154 0.000 0.966 83 K CA 0.498 56.663 56.287 -0.203 0.000 0.719 83 K CB -1.578 30.832 32.500 -0.150 0.000 1.333 83 K HN 0.411 nan 8.250 nan 0.000 0.468 84 W N 1.053 122.370 121.300 0.027 0.000 2.350 84 W HA -0.209 4.452 4.660 0.001 0.000 0.289 84 W C 2.073 178.598 176.519 0.010 0.000 1.215 84 W CA 1.019 58.379 57.345 0.025 0.000 1.236 84 W CB -0.201 29.284 29.460 0.042 0.000 1.130 84 W HN 0.466 nan 8.180 nan 0.000 0.541 85 D N 0.350 120.880 120.400 0.216 0.000 2.218 85 D HA -0.196 4.445 4.640 0.002 0.000 0.204 85 D C 1.429 177.775 176.300 0.077 0.000 0.976 85 D CA 1.292 55.367 54.000 0.126 0.000 0.853 85 D CB -0.868 39.984 40.800 0.088 0.000 0.939 85 D HN 0.224 nan 8.370 nan 0.000 0.481 86 E N 0.383 120.614 120.200 0.051 0.000 2.153 86 E HA -0.089 4.262 4.350 0.002 0.000 0.194 86 E C 2.122 178.738 176.600 0.027 0.000 0.988 86 E CA 1.180 57.592 56.400 0.020 0.000 0.811 86 E CB 0.148 29.840 29.700 -0.014 0.000 0.746 86 E HN 0.454 nan 8.360 nan 0.000 0.466 87 V N -2.617 117.331 119.914 0.057 0.000 3.578 87 V HA 0.395 4.516 4.120 0.002 0.000 0.290 87 V C 1.170 177.305 176.094 0.070 0.000 1.376 87 V CA 0.221 62.554 62.300 0.056 0.000 1.083 87 V CB -0.018 31.846 31.823 0.068 0.000 0.911 87 V HN 0.191 nan 8.190 nan 0.000 0.433 88 G N 0.959 109.807 108.800 0.079 0.000 2.256 88 G HA2 -0.199 3.762 3.960 0.002 0.000 0.272 88 G HA3 -0.199 3.762 3.960 0.002 0.000 0.272 88 G C -0.020 174.918 174.900 0.063 0.000 1.076 88 G CA 0.149 45.286 45.100 0.063 0.000 0.882 88 G HN 0.587 nan 8.290 nan 0.000 0.497 89 V N 0.611 120.589 119.914 0.107 0.000 2.521 89 V HA 0.169 4.290 4.120 0.002 0.000 0.286 89 V C 1.313 177.398 176.094 -0.016 0.000 1.034 89 V CA 0.452 62.782 62.300 0.049 0.000 1.045 89 V CB 1.228 33.099 31.823 0.080 0.000 0.974 89 V HN 0.388 nan 8.190 nan 0.000 0.480 90 D N 3.143 123.509 120.400 -0.056 0.000 2.214 90 D HA 0.073 4.713 4.640 0.002 0.000 0.217 90 D C 0.369 176.600 176.300 -0.115 0.000 0.973 90 D CA 1.137 55.098 54.000 -0.066 0.000 0.880 90 D CB 0.385 41.149 40.800 -0.060 0.000 1.031 90 D HN 0.387 nan 8.370 nan 0.000 0.468 91 V N 1.065 120.884 119.914 -0.158 0.000 2.769 91 V HA 0.421 4.542 4.120 0.002 0.000 0.312 91 V C -0.061 175.841 176.094 -0.320 0.000 1.061 91 V CA -0.857 61.320 62.300 -0.205 0.000 0.931 91 V CB 2.733 34.458 31.823 -0.165 0.000 1.010 91 V HN -0.215 nan 8.190 nan 0.000 0.433 92 V N 2.523 122.192 119.914 -0.409 0.000 2.459 92 V HA 0.724 4.845 4.120 0.002 0.000 0.295 92 V C 0.356 176.230 176.094 -0.368 0.000 1.029 92 V CA -0.548 61.397 62.300 -0.593 0.000 0.874 92 V CB 1.828 33.058 31.823 -0.988 0.000 0.985 92 V HN 1.026 nan 8.190 nan 0.000 0.438 93 A N 3.342 126.001 122.820 -0.269 0.000 2.366 93 A HA 0.578 4.899 4.320 0.002 0.000 0.322 93 A C 0.040 177.574 177.584 -0.083 0.000 1.397 93 A CA -0.344 51.622 52.037 -0.118 0.000 0.984 93 A CB 0.164 19.141 19.000 -0.038 0.000 1.149 93 A HN 0.814 nan 8.150 nan 0.000 0.540 94 E N 2.741 122.909 120.200 -0.052 0.000 1.932 94 E HA 0.467 4.818 4.350 0.002 0.000 0.275 94 E C 0.389 177.064 176.600 0.126 0.000 1.159 94 E CA 0.418 56.856 56.400 0.063 0.000 0.905 94 E CB 0.438 30.218 29.700 0.134 0.000 1.059 94 E HN 0.532 nan 8.360 nan 0.000 0.400 95 A N 3.470 126.374 122.820 0.139 0.000 2.594 95 A HA 0.106 4.427 4.320 0.002 0.000 0.287 95 A C 1.407 179.050 177.584 0.097 0.000 1.227 95 A CA 0.299 52.410 52.037 0.123 0.000 0.952 95 A CB -0.260 18.817 19.000 0.128 0.000 1.161 95 A HN 0.615 nan 8.150 nan 0.000 0.524 96 T N -4.310 110.295 114.554 0.085 0.000 3.014 96 T HA 0.314 4.665 4.350 0.002 0.000 0.263 96 T C 1.591 176.244 174.700 -0.078 0.000 1.078 96 T CA 1.319 63.419 62.100 0.000 0.000 1.135 96 T CB -0.188 68.636 68.868 -0.073 0.000 0.895 96 T HN 1.642 nan 8.240 nan 0.000 0.480 97 G N 0.632 109.384 108.800 -0.079 0.000 2.143 97 G HA2 -0.168 3.793 3.960 0.002 0.000 0.249 97 G HA3 -0.168 3.793 3.960 0.002 0.000 0.249 97 G C 0.403 175.203 174.900 -0.166 0.000 0.981 97 G CA 0.331 45.382 45.100 -0.081 0.000 0.665 97 G HN 0.498 nan 8.290 nan 0.000 0.528 98 L N -1.207 119.790 121.223 -0.377 0.000 2.642 98 L HA 0.531 4.872 4.340 0.002 0.000 0.233 98 L C 0.584 177.150 176.870 -0.508 0.000 1.077 98 L CA 0.456 54.960 54.840 -0.561 0.000 0.879 98 L CB 0.068 41.553 42.059 -0.956 0.000 1.151 98 L HN 0.160 nan 8.230 nan 0.000 0.495 99 F N 0.107 120.115 119.950 0.097 0.000 2.434 99 F HA 0.364 4.892 4.527 0.001 0.000 0.316 99 F C 0.549 176.409 175.800 0.099 0.000 1.222 99 F CA -0.716 57.344 58.000 0.101 0.000 1.207 99 F CB 0.083 39.164 39.000 0.135 0.000 1.466 99 F HN -0.219 nan 8.300 nan 0.000 0.545 100 L N 1.227 122.555 121.223 0.176 0.000 2.791 100 L HA 0.235 4.576 4.340 0.002 0.000 0.239 100 L C 0.784 177.724 176.870 0.117 0.000 1.203 100 L CA 0.024 54.941 54.840 0.128 0.000 1.002 100 L CB -1.249 40.854 42.059 0.074 0.000 1.295 100 L HN 0.419 nan 8.230 nan 0.000 0.504 101 T N -6.593 108.044 114.554 0.138 0.000 2.906 101 T HA 0.241 4.592 4.350 0.002 0.000 0.295 101 T C 0.865 175.631 174.700 0.109 0.000 1.075 101 T CA -0.655 61.508 62.100 0.105 0.000 1.005 101 T CB 2.198 71.120 68.868 0.091 0.000 1.136 101 T HN 0.053 nan 8.240 nan 0.000 0.498 102 D N 0.573 121.025 120.400 0.085 0.000 2.133 102 D HA -0.220 4.421 4.640 0.002 0.000 0.195 102 D C 1.622 177.964 176.300 0.070 0.000 0.997 102 D CA 2.092 56.139 54.000 0.079 0.000 0.840 102 D CB 0.156 40.993 40.800 0.062 0.000 0.947 102 D HN 0.897 nan 8.370 nan 0.000 0.452 103 E N -0.034 120.202 120.200 0.060 0.000 2.106 103 E HA -0.149 4.202 4.350 0.002 0.000 0.192 103 E C 2.073 178.691 176.600 0.031 0.000 0.984 103 E CA 1.813 58.238 56.400 0.042 0.000 0.806 103 E CB -0.569 29.153 29.700 0.036 0.000 0.750 103 E HN 0.302 nan 8.360 nan 0.000 0.458 104 T N -0.922 113.671 114.554 0.065 0.000 2.851 104 T HA 0.143 4.494 4.350 0.002 0.000 0.262 104 T C 2.192 176.880 174.700 -0.019 0.000 1.043 104 T CA 0.801 62.924 62.100 0.037 0.000 1.140 104 T CB -0.245 68.755 68.868 0.220 0.000 0.872 104 T HN 0.272 nan 8.240 nan 0.000 0.446 105 A N 1.775 124.665 122.820 0.118 0.000 2.014 105 A HA 0.117 4.438 4.320 0.002 0.000 0.218 105 A C 2.403 180.067 177.584 0.134 0.000 1.163 105 A CA 1.462 53.612 52.037 0.188 0.000 0.652 105 A CB -0.711 18.429 19.000 0.234 0.000 0.808 105 A HN 0.473 nan 8.150 nan 0.000 0.449 106 R N 0.513 121.054 120.500 0.068 0.000 2.193 106 R HA -0.081 4.260 4.340 0.002 0.000 0.229 106 R C 1.723 178.036 176.300 0.022 0.000 1.110 106 R CA 1.750 57.883 56.100 0.055 0.000 0.988 106 R CB -0.478 29.845 30.300 0.039 0.000 0.871 106 R HN 0.520 nan 8.270 nan 0.000 0.458 107 K N -0.746 119.612 120.400 -0.070 0.000 2.160 107 K HA -0.182 4.139 4.320 0.002 0.000 0.206 107 K C 1.744 178.298 176.600 -0.076 0.000 1.047 107 K CA 1.540 57.744 56.287 -0.138 0.000 0.930 107 K CB -0.198 32.120 32.500 -0.303 0.000 0.720 107 K HN 0.436 nan 8.250 nan 0.000 0.450 108 H N 0.186 119.310 119.070 0.091 0.000 2.423 108 H HA -0.025 4.532 4.556 0.002 0.000 0.297 108 H C 2.072 177.505 175.328 0.175 0.000 1.075 108 H CA 1.082 57.261 56.048 0.219 0.000 1.342 108 H CB 0.015 29.842 29.762 0.108 0.000 1.395 108 H HN 0.204 nan 8.280 nan 0.000 0.530 109 I N 0.292 120.979 120.570 0.195 0.000 2.439 109 I HA -0.166 4.005 4.170 0.002 0.000 0.251 109 I C 2.212 178.394 176.117 0.108 0.000 1.139 109 I CA 0.858 62.233 61.300 0.125 0.000 1.438 109 I CB -0.214 37.834 38.000 0.080 0.000 1.085 109 I HN 0.115 nan 8.210 nan 0.000 0.427 110 T N 1.035 115.639 114.554 0.084 0.000 2.777 110 T HA -0.095 4.256 4.350 0.002 0.000 0.266 110 T C 1.899 176.643 174.700 0.074 0.000 1.040 110 T CA 1.394 63.526 62.100 0.053 0.000 1.141 110 T CB -0.232 68.645 68.868 0.015 0.000 0.868 110 T HN 0.449 nan 8.240 nan 0.000 0.444 111 A N 0.281 123.173 122.820 0.120 0.000 2.248 111 A HA 0.429 4.750 4.320 0.002 0.000 0.210 111 A C 1.927 179.634 177.584 0.205 0.000 1.174 111 A CA 1.165 53.282 52.037 0.134 0.000 0.750 111 A CB -0.887 18.198 19.000 0.141 0.000 0.780 111 A HN 0.759 nan 8.150 nan 0.000 0.478 112 G N -2.833 106.089 108.800 0.202 0.000 2.184 112 G HA2 0.166 4.127 3.960 0.002 0.000 0.206 112 G HA3 0.166 4.127 3.960 0.002 0.000 0.206 112 G C 0.376 175.393 174.900 0.195 0.000 0.995 112 G CA 0.091 45.301 45.100 0.183 0.000 0.651 112 G HN 1.516 nan 8.290 nan 0.000 0.511 113 A N 0.091 123.042 122.820 0.219 0.000 2.322 113 A HA 0.776 5.097 4.320 0.002 0.000 0.269 113 A C 1.188 178.787 177.584 0.026 0.000 1.094 113 A CA 0.730 52.801 52.037 0.057 0.000 0.807 113 A CB 0.621 19.538 19.000 -0.138 0.000 1.047 113 A HN 0.227 nan 8.150 nan 0.000 0.487 114 K N 0.186 120.576 120.400 -0.016 0.000 2.099 114 K HA 0.059 4.380 4.320 0.002 0.000 0.203 114 K C 0.091 176.680 176.600 -0.018 0.000 1.047 114 K CA 1.048 57.329 56.287 -0.010 0.000 0.963 114 K CB 0.052 32.541 32.500 -0.018 0.000 0.759 114 K HN 0.646 nan 8.250 nan 0.000 0.451 115 K N 0.468 120.835 120.400 -0.055 0.000 2.482 115 K HA 0.443 4.764 4.320 0.002 0.000 0.257 115 K C -1.395 175.149 176.600 -0.094 0.000 0.969 115 K CA -0.727 55.529 56.287 -0.051 0.000 0.842 115 K CB 3.055 35.521 32.500 -0.056 0.000 1.359 115 K HN -0.255 nan 8.250 nan 0.000 0.441 116 V N 1.595 121.473 119.914 -0.059 0.000 2.709 116 V HA 0.387 4.508 4.120 0.002 0.000 0.308 116 V C -0.972 175.095 176.094 -0.045 0.000 1.062 116 V CA -0.932 61.318 62.300 -0.082 0.000 0.901 116 V CB 1.995 33.812 31.823 -0.010 0.000 1.003 116 V HN 0.454 nan 8.190 nan 0.000 0.425 117 V N 5.519 125.391 119.914 -0.069 0.000 2.350 117 V HA 0.442 4.563 4.120 0.002 0.000 0.285 117 V C 0.080 176.186 176.094 0.021 0.000 1.014 117 V CA -0.400 61.884 62.300 -0.027 0.000 0.831 117 V CB 1.521 33.303 31.823 -0.068 0.000 1.000 117 V HN 0.857 nan 8.190 nan 0.000 0.433 118 M N 3.477 123.123 119.600 0.077 0.000 2.233 118 M HA 0.235 4.716 4.480 0.002 0.000 0.350 118 M C 0.942 177.334 176.300 0.152 0.000 1.176 118 M CA -0.042 55.328 55.300 0.117 0.000 1.150 118 M CB 1.057 33.737 32.600 0.133 0.000 1.530 118 M HN 0.715 nan 8.290 nan 0.000 0.459 119 T N -0.859 113.804 114.554 0.182 0.000 3.260 119 T HA 0.534 4.885 4.350 0.002 0.000 0.254 119 T C 0.230 175.096 174.700 0.275 0.000 0.951 119 T CA -0.349 61.941 62.100 0.317 0.000 0.918 119 T CB -0.513 68.542 68.868 0.312 0.000 1.098 119 T HN 0.869 nan 8.240 nan 0.000 0.563 120 G N 1.036 109.956 108.800 0.199 0.000 2.660 120 G HA2 0.618 4.579 3.960 0.002 0.000 0.290 120 G HA3 0.618 4.579 3.960 0.002 0.000 0.290 120 G C -3.169 171.796 174.900 0.108 0.000 1.432 120 G CA -1.424 43.735 45.100 0.098 0.000 0.807 120 G HN -0.036 nan 8.290 nan 0.000 0.485 121 P HA 0.259 nan 4.420 nan 0.000 0.339 121 P C 0.445 177.777 177.300 0.053 0.000 1.413 121 P CA 0.611 63.745 63.100 0.058 0.000 0.833 121 P CB 0.573 32.288 31.700 0.025 0.000 2.004 122 K N -1.736 118.690 120.400 0.043 0.000 2.558 122 K HA 0.124 4.445 4.320 0.002 0.000 0.215 122 K C 0.013 176.630 176.600 0.028 0.000 1.298 122 K CA 0.057 56.362 56.287 0.030 0.000 1.008 122 K CB 0.384 32.904 32.500 0.033 0.000 1.073 122 K HN 0.445 nan 8.250 nan 0.000 0.606 123 D N -0.762 119.658 120.400 0.034 0.000 2.697 123 D HA 0.082 4.723 4.640 0.002 0.000 0.214 123 D C 0.488 176.802 176.300 0.023 0.000 1.252 123 D CA -0.407 53.610 54.000 0.029 0.000 1.090 123 D CB -0.212 40.611 40.800 0.038 0.000 1.203 123 D HN -0.333 nan 8.370 nan 0.000 0.626 124 N N -1.066 117.648 118.700 0.023 0.000 2.398 124 N HA 0.076 4.817 4.740 0.002 0.000 0.188 124 N C -0.389 175.133 175.510 0.020 0.000 1.122 124 N CA 0.197 53.256 53.050 0.015 0.000 0.866 124 N CB -0.152 38.343 38.487 0.013 0.000 0.970 124 N HN 0.345 nan 8.380 nan 0.000 0.462 125 T N 3.909 118.486 114.554 0.038 0.000 2.866 125 T HA 0.021 4.372 4.350 0.002 0.000 0.293 125 T C -2.302 172.419 174.700 0.034 0.000 1.005 125 T CA -0.550 61.584 62.100 0.057 0.000 1.162 125 T CB 0.646 69.561 68.868 0.079 0.000 0.968 125 T HN 0.185 nan 8.240 nan 0.000 0.530 126 P HA 0.124 nan 4.420 nan 0.000 0.268 126 P C -0.591 176.611 177.300 -0.163 0.000 1.204 126 P CA -0.077 62.968 63.100 -0.091 0.000 0.768 126 P CB 0.537 32.219 31.700 -0.030 0.000 0.842 127 M N 3.082 122.489 119.600 -0.323 0.000 2.363 127 M HA 0.456 4.937 4.480 0.002 0.000 0.343 127 M C -0.458 175.530 176.300 -0.521 0.000 1.165 127 M CA -0.386 54.781 55.300 -0.222 0.000 1.046 127 M CB 0.981 33.530 32.600 -0.085 0.000 1.648 127 M HN 0.206 nan 8.290 nan 0.000 0.452 128 F N 0.997 121.014 119.950 0.112 0.000 2.551 128 F HA 0.698 5.226 4.527 0.002 0.000 0.316 128 F C -0.499 175.458 175.800 0.262 0.000 1.089 128 F CA -0.907 57.203 58.000 0.184 0.000 0.915 128 F CB 1.929 40.983 39.000 0.090 0.000 1.186 128 F HN 0.134 nan 8.300 nan 0.000 0.456 129 V N 2.490 122.650 119.914 0.410 0.000 2.569 129 V HA 0.304 4.425 4.120 0.002 0.000 0.301 129 V C -0.381 175.632 176.094 -0.135 0.000 1.044 129 V CA -1.335 61.061 62.300 0.160 0.000 0.874 129 V CB 1.936 33.791 31.823 0.054 0.000 1.002 129 V HN 0.649 nan 8.190 nan 0.000 0.424 130 K N 2.827 122.866 120.400 -0.601 0.000 2.451 130 K HA 0.443 4.764 4.320 0.002 0.000 0.280 130 K C 1.207 177.501 176.600 -0.509 0.000 1.020 130 K CA 1.360 56.934 56.287 -1.188 0.000 1.008 130 K CB 0.409 32.222 32.500 -1.144 0.000 0.917 130 K HN 1.114 nan 8.250 nan 0.000 0.478 131 G N 2.192 110.738 108.800 -0.422 0.000 2.234 131 G HA2 -0.324 3.637 3.960 0.002 0.000 0.235 131 G HA3 -0.324 3.637 3.960 0.002 0.000 0.235 131 G C 0.635 175.458 174.900 -0.129 0.000 0.997 131 G CA 0.414 45.387 45.100 -0.212 0.000 0.623 131 G HN 0.765 nan 8.290 nan 0.000 0.514 132 A N 0.497 123.251 122.820 -0.111 0.000 1.983 132 A HA 0.524 4.845 4.320 0.002 0.000 0.207 132 A C 1.361 178.967 177.584 0.038 0.000 1.412 132 A CA 1.782 53.802 52.037 -0.028 0.000 0.750 132 A CB 0.090 19.081 19.000 -0.015 0.000 1.047 132 A HN 1.276 nan 8.150 nan 0.000 0.504 133 N N -1.612 117.166 118.700 0.131 0.000 2.381 133 N HA 0.116 4.857 4.740 0.002 0.000 0.257 133 N C -0.059 175.732 175.510 0.469 0.000 1.409 133 N CA -0.287 52.908 53.050 0.241 0.000 0.836 133 N CB -0.595 38.008 38.487 0.193 0.000 1.384 133 N HN 0.068 nan 8.380 nan 0.000 0.490 134 F N 2.674 122.665 119.950 0.068 0.000 2.161 134 F HA -0.112 4.416 4.527 0.002 0.000 0.300 134 F C 2.027 177.816 175.800 -0.018 0.000 1.089 134 F CA 1.389 59.309 58.000 -0.132 0.000 1.282 134 F CB -0.345 38.340 39.000 -0.527 0.000 1.010 134 F HN 0.231 nan 8.300 nan 0.000 0.485 135 D N -0.395 120.153 120.400 0.247 0.000 2.309 135 D HA -0.177 4.464 4.640 0.002 0.000 0.212 135 D C 1.389 177.830 176.300 0.235 0.000 0.968 135 D CA 0.824 54.960 54.000 0.227 0.000 0.882 135 D CB -0.377 40.513 40.800 0.150 0.000 0.918 135 D HN 0.163 nan 8.370 nan 0.000 0.503 136 K N -0.263 120.315 120.400 0.296 0.000 2.400 136 K HA -0.002 4.319 4.320 0.002 0.000 0.194 136 K C 0.742 177.545 176.600 0.338 0.000 1.033 136 K CA -0.376 56.082 56.287 0.286 0.000 1.021 136 K CB -0.657 32.018 32.500 0.291 0.000 0.808 136 K HN 0.306 nan 8.250 nan 0.000 0.505 137 Y N 1.432 121.849 120.300 0.196 0.000 2.341 137 Y HA 0.095 4.646 4.550 0.002 0.000 0.357 137 Y C 1.236 177.135 175.900 -0.001 0.000 1.261 137 Y CA 0.481 58.532 58.100 -0.083 0.000 1.547 137 Y CB 0.029 38.232 38.460 -0.428 0.000 1.363 137 Y HN 0.076 nan 8.280 nan 0.000 0.692 142 D N 0.778 121.235 120.400 0.095 0.000 2.249 142 D HA 0.154 4.795 4.640 0.002 0.000 0.205 142 D C 0.563 176.911 176.300 0.081 0.000 0.962 142 D CA 0.737 54.786 54.000 0.081 0.000 0.860 142 D CB 0.603 41.432 40.800 0.048 0.000 0.955 142 D HN 0.512 nan 8.370 nan 0.000 0.505 143 I N 0.632 121.264 120.570 0.103 0.000 2.404 143 I HA 0.418 4.589 4.170 0.002 0.000 0.293 143 I C -0.793 175.414 176.117 0.151 0.000 0.992 143 I CA -0.970 60.392 61.300 0.103 0.000 1.149 143 I CB 2.449 40.508 38.000 0.098 0.000 1.315 143 I HN -0.207 nan 8.210 nan 0.000 0.446 144 V N 4.228 124.228 119.914 0.142 0.000 3.114 144 V HA 0.509 4.630 4.120 0.002 0.000 0.308 144 V C -0.787 175.410 176.094 0.172 0.000 1.168 144 V CA -0.442 61.988 62.300 0.217 0.000 1.015 144 V CB 2.748 34.686 31.823 0.192 0.000 1.050 144 V HN 0.751 nan 8.190 nan 0.000 0.433 145 S N 1.861 117.687 115.700 0.211 0.000 2.526 145 S HA 0.429 4.900 4.470 0.002 0.000 0.293 145 S C 0.055 174.772 174.600 0.194 0.000 1.092 145 S CA -0.486 57.813 58.200 0.165 0.000 0.980 145 S CB 1.487 64.763 63.200 0.127 0.000 1.048 145 S HN 0.779 nan 8.310 nan 0.000 0.483 146 N N 2.888 121.697 118.700 0.182 0.000 2.314 146 N HA 0.422 5.163 4.740 0.002 0.000 0.200 146 N C 0.637 176.299 175.510 0.254 0.000 1.135 146 N CA 0.843 53.994 53.050 0.169 0.000 0.835 146 N CB -0.171 38.300 38.487 -0.027 0.000 0.989 146 N HN 1.043 nan 8.380 nan 0.000 0.478 147 A N -0.824 122.136 122.820 0.233 0.000 5.950 147 A HA -0.179 4.142 4.320 0.002 0.000 0.259 147 A C 0.333 178.077 177.584 0.267 0.000 2.176 147 A CA 0.641 52.797 52.037 0.197 0.000 0.709 147 A CB -2.099 16.988 19.000 0.144 0.000 1.054 147 A HN 0.769 nan 8.150 nan 0.000 0.357 148 S N -1.590 114.209 115.700 0.165 0.000 2.739 148 S HA 0.542 5.013 4.470 0.002 0.000 0.306 148 S C 1.410 176.050 174.600 0.067 0.000 1.115 148 S CA 0.253 58.469 58.200 0.027 0.000 0.985 148 S CB 0.973 64.162 63.200 -0.018 0.000 1.133 148 S HN 2.371 nan 8.310 nan 0.000 0.541 149 C N -0.266 118.973 119.300 -0.102 0.000 2.429 149 C HA 0.016 4.477 4.460 0.002 0.000 0.277 149 C C 2.537 177.522 174.990 -0.008 0.000 1.262 149 C CA 1.158 60.238 59.018 0.103 0.000 1.733 149 C CB -2.268 25.593 27.740 0.202 0.000 2.010 149 C HN 0.896 nan 8.230 nan 0.000 0.483 150 T N 1.454 116.005 114.554 -0.005 0.000 2.746 150 T HA -0.118 4.233 4.350 0.002 0.000 0.267 150 T C 1.852 176.433 174.700 -0.198 0.000 1.039 150 T CA 2.326 64.316 62.100 -0.184 0.000 1.142 150 T CB -0.652 68.231 68.868 0.024 0.000 0.866 150 T HN 0.700 nan 8.240 nan 0.000 0.444 151 T N 2.302 116.812 114.554 -0.072 0.000 2.821 151 T HA -0.047 4.304 4.350 0.002 0.000 0.267 151 T C 1.945 176.615 174.700 -0.050 0.000 1.046 151 T CA 0.688 62.761 62.100 -0.045 0.000 1.139 151 T CB -0.274 68.597 68.868 0.005 0.000 0.871 151 T HN 0.395 nan 8.240 nan 0.000 0.454 152 N N 0.386 119.074 118.700 -0.020 0.000 2.309 152 N HA -0.081 4.660 4.740 0.002 0.000 0.182 152 N C 2.090 177.535 175.510 -0.108 0.000 1.018 152 N CA 0.786 53.828 53.050 -0.013 0.000 0.876 152 N CB -0.197 38.350 38.487 0.099 0.000 0.972 152 N HN 0.394 nan 8.380 nan 0.000 0.434 153 C N 0.246 119.385 119.300 -0.268 0.000 2.522 153 C HA 0.096 4.557 4.460 0.002 0.000 0.280 153 C C 2.646 177.525 174.990 -0.186 0.000 1.303 153 C CA 0.011 58.833 59.018 -0.328 0.000 1.709 153 C CB -1.054 26.186 27.740 -0.834 0.000 2.071 153 C HN 0.318 nan 8.230 nan 0.000 0.492 154 L N 2.272 123.387 121.223 -0.179 0.000 2.027 154 L HA 0.127 4.468 4.340 0.002 0.000 0.206 154 L C 2.682 179.520 176.870 -0.053 0.000 1.074 154 L CA 2.583 57.367 54.840 -0.093 0.000 0.745 154 L CB -1.160 40.851 42.059 -0.080 0.000 0.898 154 L HN 0.399 nan 8.230 nan 0.000 0.433 155 A N 0.123 122.911 122.820 -0.053 0.000 1.873 155 A HA -0.151 4.170 4.320 0.002 0.000 0.218 155 A C 0.147 177.710 177.584 -0.035 0.000 1.193 155 A CA 2.190 54.206 52.037 -0.036 0.000 0.629 155 A CB -2.150 16.832 19.000 -0.030 0.000 0.826 155 A HN 0.448 nan 8.150 nan 0.000 0.447 156 P HA -0.120 nan 4.420 nan 0.000 0.216 156 P C 1.627 178.910 177.300 -0.028 0.000 1.150 156 P CA 0.844 63.917 63.100 -0.045 0.000 0.837 156 P CB -0.039 31.629 31.700 -0.052 0.000 0.786 157 L N -0.217 120.999 121.223 -0.011 0.000 2.027 157 L HA -0.030 4.311 4.340 0.002 0.000 0.206 157 L C 2.278 179.154 176.870 0.011 0.000 1.074 157 L CA 1.984 56.833 54.840 0.014 0.000 0.745 157 L CB -1.570 40.522 42.059 0.055 0.000 0.898 157 L HN -0.128 nan 8.230 nan 0.000 0.433 158 A N -0.497 122.327 122.820 0.007 0.000 1.940 158 A HA -0.304 4.017 4.320 0.002 0.000 0.219 158 A C 2.444 180.030 177.584 0.003 0.000 1.176 158 A CA 2.159 54.204 52.037 0.013 0.000 0.631 158 A CB -0.678 18.325 19.000 0.005 0.000 0.814 158 A HN 0.530 nan 8.150 nan 0.000 0.446 159 K N -0.376 120.016 120.400 -0.014 0.000 2.002 159 K HA -0.109 4.212 4.320 0.002 0.000 0.209 159 K C 1.818 178.393 176.600 -0.042 0.000 1.048 159 K CA 1.757 58.028 56.287 -0.027 0.000 0.930 159 K CB -0.326 32.153 32.500 -0.035 0.000 0.714 159 K HN 0.212 nan 8.250 nan 0.000 0.438 160 V N 1.826 121.711 119.914 -0.049 0.000 2.295 160 V HA -0.272 3.849 4.120 0.002 0.000 0.246 160 V C 2.384 178.434 176.094 -0.072 0.000 1.049 160 V CA 1.442 63.695 62.300 -0.078 0.000 1.024 160 V CB -0.415 31.357 31.823 -0.085 0.000 0.648 160 V HN 0.357 nan 8.190 nan 0.000 0.447 161 I N 0.698 121.274 120.570 0.009 0.000 2.226 161 I HA -0.207 3.964 4.170 0.002 0.000 0.245 161 I C 2.351 178.521 176.117 0.088 0.000 1.100 161 I CA 1.902 63.280 61.300 0.131 0.000 1.374 161 I CB -1.627 36.464 38.000 0.153 0.000 1.057 161 I HN 0.428 nan 8.210 nan 0.000 0.413 162 N N 1.285 120.001 118.700 0.027 0.000 2.106 162 N HA -0.191 4.550 4.740 0.002 0.000 0.188 162 N C 1.442 176.918 175.510 -0.057 0.000 1.029 162 N CA 1.569 54.625 53.050 0.010 0.000 0.848 162 N CB -0.066 38.424 38.487 0.004 0.000 1.007 162 N HN 0.171 nan 8.380 nan 0.000 0.423 163 D N -0.130 120.211 120.400 -0.098 0.000 2.133 163 D HA -0.127 4.514 4.640 0.002 0.000 0.195 163 D C 1.353 177.509 176.300 -0.240 0.000 0.997 163 D CA 0.951 54.867 54.000 -0.139 0.000 0.840 163 D CB -0.316 40.404 40.800 -0.133 0.000 0.947 163 D HN 0.423 nan 8.370 nan 0.000 0.452 164 N N -0.945 117.498 118.700 -0.428 0.000 2.336 164 N HA -0.008 4.733 4.740 0.002 0.000 0.177 164 N C 0.992 175.948 175.510 -0.923 0.000 1.018 164 N CA 0.608 53.162 53.050 -0.827 0.000 0.878 164 N CB 0.208 37.856 38.487 -1.400 0.000 0.997 164 N HN 0.235 nan 8.380 nan 0.000 0.433 165 F N -0.388 119.549 119.950 -0.022 0.000 2.834 165 F HA 0.379 4.907 4.527 0.002 0.000 0.332 165 F C 0.967 176.767 175.800 -0.000 0.000 1.056 165 F CA -0.230 57.764 58.000 -0.009 0.000 1.178 165 F CB 0.156 39.153 39.000 -0.005 0.000 1.037 165 F HN -0.147 nan 8.300 nan 0.000 0.580 166 G N 2.513 111.378 108.800 0.108 0.000 3.450 166 G HA2 -0.219 3.742 3.960 0.002 0.000 0.668 166 G HA3 -0.219 3.742 3.960 0.002 0.000 0.668 166 G C -0.627 174.333 174.900 0.100 0.000 0.941 166 G CA -0.821 44.324 45.100 0.076 0.000 0.766 166 G HN 0.225 nan 8.290 nan 0.000 0.451 167 I N 3.243 123.859 120.570 0.076 0.000 2.352 167 I HA 0.235 4.406 4.170 0.002 0.000 0.290 167 I C 1.715 177.867 176.117 0.058 0.000 1.036 167 I CA -0.636 60.710 61.300 0.076 0.000 1.336 167 I CB 0.994 39.032 38.000 0.064 0.000 1.407 167 I HN 0.516 nan 8.210 nan 0.000 0.497 168 I N 5.205 125.812 120.570 0.062 0.000 2.400 168 I HA -0.037 4.134 4.170 0.002 0.000 0.248 168 I C 0.547 176.689 176.117 0.042 0.000 1.109 168 I CA 0.879 62.205 61.300 0.044 0.000 1.425 168 I CB 0.161 38.184 38.000 0.039 0.000 1.094 168 I HN 0.672 nan 8.210 nan 0.000 0.425 169 E N -0.379 119.856 120.200 0.058 0.000 2.396 169 E HA 0.600 4.951 4.350 0.002 0.000 0.280 169 E C -0.917 175.732 176.600 0.082 0.000 1.065 169 E CA -1.040 55.394 56.400 0.056 0.000 0.831 169 E CB 1.479 31.206 29.700 0.044 0.000 1.272 169 E HN 0.004 nan 8.360 nan 0.000 0.443 170 G N 0.894 109.735 108.800 0.068 0.000 2.720 170 G HA2 0.575 4.536 3.960 0.002 0.000 0.295 170 G HA3 0.575 4.536 3.960 0.002 0.000 0.295 170 G C -1.648 173.284 174.900 0.053 0.000 1.437 170 G CA -0.835 44.309 45.100 0.073 0.000 0.886 170 G HN 0.345 nan 8.290 nan 0.000 0.509 171 L N 1.823 123.078 121.223 0.052 0.000 2.385 171 L HA 0.658 4.999 4.340 0.002 0.000 0.273 171 L C -0.066 176.815 176.870 0.018 0.000 0.990 171 L CA -0.760 54.100 54.840 0.033 0.000 0.821 171 L CB 2.339 44.425 42.059 0.045 0.000 1.279 171 L HN 0.512 nan 8.230 nan 0.000 0.412 172 M N 2.304 121.908 119.600 0.007 0.000 2.436 172 M HA 0.553 5.034 4.480 0.002 0.000 0.331 172 M C -1.328 174.974 176.300 0.003 0.000 1.135 172 M CA -0.073 55.228 55.300 0.001 0.000 0.987 172 M CB 2.139 34.736 32.600 -0.005 0.000 1.687 172 M HN 0.508 nan 8.290 nan 0.000 0.445 173 T N 2.244 116.809 114.554 0.018 0.000 2.848 173 T HA 0.390 4.741 4.350 0.002 0.000 0.285 173 T C -0.945 173.794 174.700 0.067 0.000 0.995 173 T CA -0.363 61.765 62.100 0.046 0.000 0.970 173 T CB 1.648 70.588 68.868 0.120 0.000 0.976 173 T HN 0.714 nan 8.240 nan 0.000 0.441 174 T N 2.689 117.298 114.554 0.090 0.000 2.792 174 T HA 0.522 4.873 4.350 0.002 0.000 0.280 174 T C -0.539 174.272 174.700 0.186 0.000 0.990 174 T CA -0.486 61.702 62.100 0.145 0.000 0.960 174 T CB 0.442 69.445 68.868 0.226 0.000 0.939 174 T HN 0.323 nan 8.240 nan 0.000 0.439 175 V N 7.486 127.483 119.914 0.139 0.000 2.353 175 V HA 0.330 4.451 4.120 0.002 0.000 0.264 175 V C 0.329 176.488 176.094 0.109 0.000 1.049 175 V CA -0.697 61.692 62.300 0.148 0.000 0.896 175 V CB 0.257 32.113 31.823 0.056 0.000 1.025 175 V HN 0.802 nan 8.190 nan 0.000 0.475 176 H N 3.409 122.517 119.070 0.063 0.000 2.472 176 H HA 0.686 5.243 4.556 0.002 0.000 0.338 176 H C 0.101 175.439 175.328 0.016 0.000 1.133 176 H CA -0.227 55.833 56.048 0.019 0.000 1.216 176 H CB 2.157 31.943 29.762 0.041 0.000 1.497 176 H HN 0.697 nan 8.280 nan 0.000 0.500 177 A N 3.247 126.000 122.820 -0.111 0.000 2.406 177 A HA 0.189 4.510 4.320 0.002 0.000 0.243 177 A C 0.386 178.085 177.584 0.192 0.000 1.082 177 A CA -0.156 51.891 52.037 0.017 0.000 0.786 177 A CB -0.052 18.891 19.000 -0.095 0.000 1.029 177 A HN 0.760 nan 8.150 nan 0.000 0.495 178 T N 1.533 116.151 114.554 0.108 0.000 2.932 178 T HA 0.432 4.783 4.350 0.002 0.000 0.312 178 T C 0.805 175.562 174.700 0.096 0.000 1.071 178 T CA 0.904 63.061 62.100 0.095 0.000 1.128 178 T CB 0.177 69.078 68.868 0.056 0.000 0.984 178 T HN 1.023 nan 8.240 nan 0.000 0.549 179 T N -1.276 113.324 114.554 0.077 0.000 2.858 179 T HA 0.677 5.028 4.350 0.002 0.000 0.285 179 T C 1.501 176.223 174.700 0.037 0.000 1.052 179 T CA -0.428 61.709 62.100 0.061 0.000 1.009 179 T CB 1.248 70.148 68.868 0.053 0.000 1.241 179 T HN 0.412 nan 8.240 nan 0.000 0.542 180 A N 0.558 123.396 122.820 0.030 0.000 2.076 180 A HA 0.008 4.329 4.320 0.002 0.000 0.220 180 A C 2.245 179.843 177.584 0.023 0.000 1.160 180 A CA 2.089 54.141 52.037 0.025 0.000 0.653 180 A CB -1.640 17.373 19.000 0.021 0.000 0.801 180 A HN 1.127 nan 8.150 nan 0.000 0.455 181 T N -2.527 112.036 114.554 0.016 0.000 3.113 181 T HA 0.112 4.463 4.350 0.002 0.000 0.256 181 T C 0.864 175.578 174.700 0.022 0.000 1.131 181 T CA 0.331 62.440 62.100 0.015 0.000 1.074 181 T CB -0.159 68.709 68.868 0.000 0.000 0.944 181 T HN 0.605 nan 8.240 nan 0.000 0.516 182 Q N 0.636 120.451 119.800 0.025 0.000 2.222 182 Q HA 0.478 4.819 4.340 0.002 0.000 0.211 182 Q C -0.402 175.617 176.000 0.031 0.000 1.013 182 Q CA -0.839 54.982 55.803 0.030 0.000 0.993 182 Q CB 0.681 29.439 28.738 0.033 0.000 1.151 182 Q HN 0.057 nan 8.270 nan 0.000 0.544 183 K N 0.488 120.906 120.400 0.031 0.000 2.203 183 K HA 0.216 4.537 4.320 0.002 0.000 0.251 183 K C 0.719 177.334 176.600 0.025 0.000 0.944 183 K CA -0.275 56.029 56.287 0.027 0.000 0.829 183 K CB 1.568 34.083 32.500 0.024 0.000 1.125 183 K HN 0.802 nan 8.250 nan 0.000 0.430 184 T N -2.468 112.100 114.554 0.022 0.000 2.857 184 T HA -0.008 4.343 4.350 0.002 0.000 0.266 184 T C 1.178 175.888 174.700 0.016 0.000 1.048 184 T CA 0.758 62.869 62.100 0.019 0.000 1.139 184 T CB -0.280 68.599 68.868 0.019 0.000 0.874 184 T HN 0.398 nan 8.240 nan 0.000 0.455 185 V N -1.761 118.161 119.914 0.013 0.000 3.102 185 V HA 0.565 4.686 4.120 0.002 0.000 0.312 185 V C -1.482 174.616 176.094 0.006 0.000 1.135 185 V CA -1.641 60.664 62.300 0.009 0.000 1.022 185 V CB 1.613 33.439 31.823 0.005 0.000 1.056 185 V HN -0.047 nan 8.190 nan 0.000 0.436 186 D N 2.161 122.562 120.400 0.002 0.000 2.554 186 D HA 0.451 5.092 4.640 0.002 0.000 0.251 186 D C 0.428 176.721 176.300 -0.012 0.000 1.213 186 D CA 1.750 55.747 54.000 -0.004 0.000 0.900 186 D CB 0.547 41.340 40.800 -0.012 0.000 1.135 186 D HN 1.137 nan 8.370 nan 0.000 0.522 187 G N 1.918 110.712 108.800 -0.010 0.000 2.766 187 G HA2 0.603 4.564 3.960 0.002 0.000 0.288 187 G HA3 0.603 4.564 3.960 0.002 0.000 0.288 187 G C -2.905 171.983 174.900 -0.019 0.000 1.408 187 G CA -1.236 43.855 45.100 -0.014 0.000 0.852 187 G HN 0.150 nan 8.290 nan 0.000 0.487 188 P HA 0.385 nan 4.420 nan 0.000 0.271 188 P C -0.501 176.832 177.300 0.055 0.000 1.220 188 P CA 0.042 63.139 63.100 -0.005 0.000 0.768 188 P CB 1.542 33.239 31.700 -0.005 0.000 0.848 189 S N 1.371 117.126 115.700 0.091 0.000 2.680 189 S HA 0.136 4.607 4.470 0.002 0.000 0.140 189 S C 0.914 175.650 174.600 0.226 0.000 1.357 189 S CA -0.477 57.815 58.200 0.153 0.000 1.201 189 S CB -0.958 62.305 63.200 0.105 0.000 1.547 189 S HN 0.652 nan 8.310 nan 0.000 0.411 190 H N 1.558 120.704 119.070 0.128 0.000 2.426 190 H HA 0.118 4.675 4.556 0.001 0.000 0.298 190 H C 1.396 176.913 175.328 0.315 0.000 1.107 190 H CA 1.504 57.688 56.048 0.228 0.000 1.298 190 H CB 0.115 29.960 29.762 0.138 0.000 1.377 190 H HN 0.188 nan 8.280 nan 0.000 0.519 191 K N 0.156 120.317 120.400 -0.398 0.000 2.387 191 K HA 0.073 4.394 4.320 0.002 0.000 0.198 191 K C -0.336 176.202 176.600 -0.104 0.000 1.022 191 K CA 0.298 56.405 56.287 -0.300 0.000 1.128 191 K CB 0.626 32.854 32.500 -0.453 0.000 0.853 191 K HN 0.399 nan 8.250 nan 0.000 0.523 192 D N -0.855 119.578 120.400 0.054 0.000 2.634 192 D HA 0.033 4.674 4.640 0.002 0.000 0.236 192 D C 0.317 176.765 176.300 0.246 0.000 1.323 192 D CA -0.349 53.693 54.000 0.070 0.000 0.884 192 D CB -0.164 40.644 40.800 0.012 0.000 1.496 192 D HN -0.215 nan 8.370 nan 0.000 0.525 193 W N 2.208 123.492 121.300 -0.027 0.000 2.318 193 W HA -0.076 4.585 4.660 0.001 0.000 0.313 193 W C 2.066 178.584 176.519 -0.002 0.000 1.221 193 W CA 0.739 58.080 57.345 -0.006 0.000 1.266 193 W CB -0.619 28.840 29.460 -0.002 0.000 1.150 193 W HN 0.390 nan 8.180 nan 0.000 0.496 194 R N -0.722 119.915 120.500 0.229 0.000 2.096 194 R HA -0.062 4.279 4.340 0.002 0.000 0.235 194 R C 2.431 178.787 176.300 0.094 0.000 1.127 194 R CA 1.424 57.603 56.100 0.132 0.000 0.968 194 R CB -1.286 29.065 30.300 0.085 0.000 0.861 194 R HN 0.241 nan 8.270 nan 0.000 0.440 195 G N 0.181 109.030 108.800 0.083 0.000 2.535 195 G HA2 -0.155 3.806 3.960 0.002 0.000 0.218 195 G HA3 -0.155 3.806 3.960 0.002 0.000 0.218 195 G C 1.219 176.153 174.900 0.057 0.000 1.122 195 G CA 0.694 45.827 45.100 0.056 0.000 0.769 195 G HN 0.455 nan 8.290 nan 0.000 0.549 196 G N -0.257 108.584 108.800 0.068 0.000 2.939 196 G HA2 0.111 4.072 3.960 0.002 0.000 0.210 196 G HA3 0.111 4.072 3.960 0.002 0.000 0.210 196 G C 0.887 175.805 174.900 0.031 0.000 1.160 196 G CA -0.521 44.607 45.100 0.046 0.000 0.770 196 G HN 0.149 nan 8.290 nan 0.000 0.543 197 R N 0.777 121.301 120.500 0.040 0.000 2.641 197 R HA 0.258 4.599 4.340 0.002 0.000 0.269 197 R C 0.825 177.143 176.300 0.030 0.000 1.074 197 R CA -0.440 55.679 56.100 0.031 0.000 1.133 197 R CB 0.097 30.422 30.300 0.042 0.000 1.029 197 R HN 0.080 nan 8.270 nan 0.000 0.488 198 G N 0.809 109.622 108.800 0.023 0.000 2.138 198 G HA2 0.082 4.043 3.960 0.002 0.000 0.256 198 G HA3 0.082 4.043 3.960 0.002 0.000 0.256 198 G C 1.067 175.984 174.900 0.028 0.000 1.141 198 G CA 0.383 45.496 45.100 0.022 0.000 0.967 198 G HN 0.697 nan 8.290 nan 0.000 0.435 199 A N 2.735 125.573 122.820 0.029 0.000 1.902 199 A HA -0.053 4.268 4.320 0.002 0.000 0.217 199 A C 2.690 180.293 177.584 0.032 0.000 1.181 199 A CA 2.186 54.243 52.037 0.035 0.000 0.623 199 A CB -0.452 18.569 19.000 0.035 0.000 0.818 199 A HN 1.324 nan 8.150 nan 0.000 0.443 200 S N -0.897 114.818 115.700 0.024 0.000 2.489 200 S HA -0.095 4.376 4.470 0.002 0.000 0.228 200 S C 1.604 176.215 174.600 0.018 0.000 0.995 200 S CA 1.102 59.314 58.200 0.020 0.000 0.934 200 S CB -0.238 62.971 63.200 0.015 0.000 0.771 200 S HN 0.686 nan 8.310 nan 0.000 0.522 201 Q N 0.666 120.478 119.800 0.020 0.000 2.396 201 Q HA 0.319 4.660 4.340 0.002 0.000 0.209 201 Q C -0.169 175.843 176.000 0.021 0.000 0.906 201 Q CA 0.174 55.987 55.803 0.017 0.000 0.927 201 Q CB 0.277 29.025 28.738 0.016 0.000 1.069 201 Q HN 0.516 nan 8.270 nan 0.000 0.523 202 N N 0.124 118.842 118.700 0.030 0.000 2.312 202 N HA 0.413 5.154 4.740 0.002 0.000 0.296 202 N C -1.128 174.412 175.510 0.050 0.000 1.193 202 N CA -0.531 52.542 53.050 0.038 0.000 0.773 202 N CB 2.024 40.539 38.487 0.047 0.000 1.435 202 N HN -0.047 nan 8.380 nan 0.000 0.484 203 I N 1.886 122.489 120.570 0.056 0.000 2.315 203 I HA 0.365 4.536 4.170 0.002 0.000 0.291 203 I C -0.188 176.012 176.117 0.138 0.000 1.006 203 I CA -0.357 60.992 61.300 0.082 0.000 1.265 203 I CB 0.787 38.803 38.000 0.027 0.000 1.387 203 I HN 0.244 nan 8.210 nan 0.000 0.475 204 I N 8.708 129.380 120.570 0.170 0.000 2.390 204 I HA 0.334 4.505 4.170 0.002 0.000 0.283 204 I C -2.388 173.818 176.117 0.148 0.000 1.016 204 I CA -2.044 59.343 61.300 0.143 0.000 1.151 204 I CB 1.496 39.550 38.000 0.090 0.000 1.293 204 I HN 0.214 nan 8.210 nan 0.000 0.458 205 P HA 0.117 nan 4.420 nan 0.000 0.269 205 P C -0.587 176.650 177.300 -0.105 0.000 1.215 205 P CA -0.077 62.970 63.100 -0.089 0.000 0.780 205 P CB 0.862 32.516 31.700 -0.077 0.000 0.898 206 S N 0.549 116.134 115.700 -0.191 0.000 2.533 206 S HA 0.516 4.987 4.470 0.002 0.000 0.271 206 S C -0.748 173.756 174.600 -0.161 0.000 1.143 206 S CA -0.606 57.514 58.200 -0.133 0.000 0.891 206 S CB 0.558 63.698 63.200 -0.099 0.000 1.105 206 S HN 0.424 nan 8.310 nan 0.000 0.468 207 S N 2.219 117.844 115.700 -0.126 0.000 2.617 207 S HA 0.778 5.249 4.470 0.002 0.000 0.269 207 S C -0.053 174.486 174.600 -0.102 0.000 1.292 207 S CA -0.434 57.696 58.200 -0.116 0.000 1.010 207 S CB 1.463 64.604 63.200 -0.098 0.000 0.944 207 S HN 0.897 nan 8.310 nan 0.000 0.536 208 T N -0.413 114.088 114.554 -0.088 0.000 2.982 208 T HA 0.573 4.924 4.350 0.002 0.000 0.321 208 T C 0.510 175.176 174.700 -0.056 0.000 1.229 208 T CA -0.147 61.909 62.100 -0.073 0.000 1.044 208 T CB 1.061 69.887 68.868 -0.071 0.000 1.184 208 T HN 0.922 nan 8.240 nan 0.000 0.477 209 G N 1.354 110.125 108.800 -0.048 0.000 3.189 209 G HA2 0.430 4.391 3.960 0.002 0.000 0.225 209 G HA3 0.430 4.391 3.960 0.002 0.000 0.225 209 G C 1.445 176.327 174.900 -0.030 0.000 1.159 209 G CA 0.569 45.646 45.100 -0.037 0.000 0.763 209 G HN 0.975 nan 8.290 nan 0.000 0.549 210 A N 1.018 123.819 122.820 -0.030 0.000 1.978 210 A HA 0.222 4.543 4.320 0.002 0.000 0.220 210 A C 2.679 180.248 177.584 -0.024 0.000 1.170 210 A CA 2.147 54.169 52.037 -0.024 0.000 0.636 210 A CB -0.411 18.576 19.000 -0.022 0.000 0.810 210 A HN 0.613 nan 8.150 nan 0.000 0.448 211 A N -0.400 122.405 122.820 -0.025 0.000 1.854 211 A HA -0.087 4.234 4.320 0.002 0.000 0.214 211 A C 2.128 179.702 177.584 -0.018 0.000 1.192 211 A CA 1.730 53.755 52.037 -0.021 0.000 0.611 211 A CB -0.449 18.540 19.000 -0.018 0.000 0.832 211 A HN 0.485 nan 8.150 nan 0.000 0.442 212 K N -0.181 120.208 120.400 -0.019 0.000 2.152 212 K HA -0.106 4.215 4.320 0.002 0.000 0.206 212 K C 1.996 178.585 176.600 -0.018 0.000 1.048 212 K CA 1.121 57.398 56.287 -0.017 0.000 0.933 212 K CB -0.287 32.201 32.500 -0.019 0.000 0.721 212 K HN 0.382 nan 8.250 nan 0.000 0.447 213 A N 0.576 123.385 122.820 -0.019 0.000 2.070 213 A HA -0.087 4.234 4.320 0.002 0.000 0.220 213 A C 2.051 179.623 177.584 -0.019 0.000 1.159 213 A CA 1.197 53.223 52.037 -0.018 0.000 0.656 213 A CB -0.396 18.596 19.000 -0.014 0.000 0.800 213 A HN 0.171 nan 8.150 nan 0.000 0.453 214 V N -0.154 119.749 119.914 -0.018 0.000 2.568 214 V HA -0.212 3.909 4.120 0.002 0.000 0.253 214 V C 2.680 178.763 176.094 -0.018 0.000 1.072 214 V CA 1.784 64.073 62.300 -0.018 0.000 1.084 214 V CB -1.215 30.598 31.823 -0.016 0.000 0.676 214 V HN 0.631 nan 8.190 nan 0.000 0.469 215 G N -0.345 108.445 108.800 -0.017 0.000 2.471 215 G HA2 -0.190 3.771 3.960 0.002 0.000 0.219 215 G HA3 -0.190 3.771 3.960 0.002 0.000 0.219 215 G C 1.623 176.509 174.900 -0.024 0.000 1.125 215 G CA 0.443 45.533 45.100 -0.017 0.000 0.775 215 G HN 0.496 nan 8.290 nan 0.000 0.548 216 K N 0.134 120.515 120.400 -0.032 0.000 2.167 216 K HA 0.032 4.353 4.320 0.002 0.000 0.203 216 K C 2.556 179.116 176.600 -0.066 0.000 1.052 216 K CA 1.274 57.532 56.287 -0.049 0.000 0.956 216 K CB 0.006 32.472 32.500 -0.056 0.000 0.735 216 K HN 0.403 nan 8.250 nan 0.000 0.451 217 V N -1.614 118.268 119.914 -0.054 0.000 2.992 217 V HA 0.142 4.263 4.120 0.002 0.000 0.250 217 V C 0.886 176.968 176.094 -0.019 0.000 1.090 217 V CA 0.472 62.742 62.300 -0.050 0.000 1.101 217 V CB -0.192 31.614 31.823 -0.028 0.000 0.743 217 V HN 0.049 nan 8.190 nan 0.000 0.468 218 L N 1.074 122.287 121.223 -0.017 0.000 2.457 218 L HA 0.440 4.781 4.340 0.002 0.000 0.252 218 L C -1.904 174.960 176.870 -0.010 0.000 1.132 218 L CA -1.472 53.362 54.840 -0.009 0.000 0.938 218 L CB 1.733 43.787 42.059 -0.009 0.000 1.246 218 L HN 0.043 nan 8.230 nan 0.000 0.476 219 P HA -0.252 nan 4.420 nan 0.000 0.217 219 P C 1.363 178.660 177.300 -0.006 0.000 1.148 219 P CA 1.192 64.287 63.100 -0.010 0.000 0.834 219 P CB 0.184 31.879 31.700 -0.008 0.000 0.783 220 E N -0.063 120.135 120.200 -0.004 0.000 2.409 220 E HA -0.136 4.215 4.350 0.002 0.000 0.198 220 E C 1.384 177.984 176.600 -0.001 0.000 1.024 220 E CA 0.998 57.396 56.400 -0.003 0.000 0.861 220 E CB -0.892 28.806 29.700 -0.004 0.000 0.788 220 E HN 0.337 nan 8.360 nan 0.000 0.521 221 L N 0.851 122.073 121.223 -0.002 0.000 2.640 221 L HA 0.189 4.530 4.340 0.002 0.000 0.230 221 L C 0.606 177.476 176.870 -0.001 0.000 1.123 221 L CA -0.533 54.308 54.840 0.001 0.000 0.900 221 L CB -0.152 41.908 42.059 0.001 0.000 1.146 221 L HN -0.050 nan 8.230 nan 0.000 0.484 222 N N 1.036 119.733 118.700 -0.004 0.000 2.411 222 N HA 0.140 4.881 4.740 0.002 0.000 0.261 222 N C 1.192 176.700 175.510 -0.003 0.000 1.248 222 N CA 1.473 54.519 53.050 -0.006 0.000 0.885 222 N CB 0.695 39.177 38.487 -0.008 0.000 1.062 222 N HN 0.306 nan 8.380 nan 0.000 0.471 223 G N 2.916 111.713 108.800 -0.004 0.000 2.179 223 G HA2 -0.304 3.657 3.960 0.002 0.000 0.260 223 G HA3 -0.304 3.657 3.960 0.002 0.000 0.260 223 G C 0.732 175.634 174.900 0.002 0.000 0.977 223 G CA 0.576 45.675 45.100 -0.002 0.000 0.641 223 G HN 0.643 nan 8.290 nan 0.000 0.533 224 K N -0.597 119.807 120.400 0.006 0.000 2.358 224 K HA 0.519 4.840 4.320 0.002 0.000 0.197 224 K C 0.532 177.142 176.600 0.017 0.000 1.025 224 K CA 0.245 56.540 56.287 0.013 0.000 1.104 224 K CB 0.634 33.144 32.500 0.017 0.000 0.855 224 K HN 0.396 nan 8.250 nan 0.000 0.531 225 L N -0.547 120.682 121.223 0.009 0.000 2.424 225 L HA 0.469 4.810 4.340 0.002 0.000 0.258 225 L C -0.486 176.384 176.870 0.000 0.000 0.995 225 L CA -0.737 54.109 54.840 0.009 0.000 0.821 225 L CB 2.518 44.581 42.059 0.006 0.000 1.383 225 L HN -0.203 nan 8.230 nan 0.000 0.410 226 T N -0.123 114.431 114.554 -0.000 0.000 2.700 226 T HA 0.790 5.141 4.350 0.002 0.000 0.307 226 T C -1.095 173.597 174.700 -0.013 0.000 1.580 226 T CA 0.220 62.314 62.100 -0.010 0.000 0.992 226 T CB 1.978 70.838 68.868 -0.013 0.000 1.577 226 T HN 1.037 nan 8.240 nan 0.000 0.496 227 G N 0.681 109.466 108.800 -0.026 0.000 2.428 227 G HA2 0.604 4.565 3.960 0.002 0.000 0.305 227 G HA3 0.604 4.565 3.960 0.002 0.000 0.305 227 G C -1.639 173.223 174.900 -0.063 0.000 1.260 227 G CA -0.073 45.006 45.100 -0.034 0.000 0.853 227 G HN 1.041 nan 8.290 nan 0.000 0.480 228 M N -1.602 117.945 119.600 -0.088 0.000 3.223 228 M HA 0.963 5.444 4.480 0.002 0.000 0.282 228 M C -0.517 175.681 176.300 -0.170 0.000 1.346 228 M CA -0.757 54.453 55.300 -0.150 0.000 0.789 228 M CB 1.336 33.805 32.600 -0.218 0.000 1.724 228 M HN 1.903 nan 8.290 nan 0.000 0.447 229 A N -0.088 122.575 122.820 -0.261 0.000 2.556 229 A HA 0.916 5.237 4.320 0.002 0.000 0.294 229 A C -2.069 175.300 177.584 -0.358 0.000 1.091 229 A CA -0.564 51.357 52.037 -0.193 0.000 0.704 229 A CB 1.295 20.248 19.000 -0.079 0.000 1.300 229 A HN 0.674 nan 8.150 nan 0.000 0.406 230 F N 0.709 120.680 119.950 0.035 0.000 2.507 230 F HA 0.520 5.048 4.527 0.002 0.000 0.328 230 F C 0.571 176.403 175.800 0.054 0.000 1.136 230 F CA -0.223 57.796 58.000 0.031 0.000 0.930 230 F CB 2.193 41.206 39.000 0.022 0.000 1.166 230 F HN 0.538 nan 8.300 nan 0.000 0.436 231 R N 2.728 123.354 120.500 0.209 0.000 2.254 231 R HA 0.686 5.027 4.340 0.002 0.000 0.318 231 R C -0.741 175.647 176.300 0.148 0.000 1.031 231 R CA -0.681 55.515 56.100 0.161 0.000 0.905 231 R CB 1.373 31.731 30.300 0.097 0.000 1.050 231 R HN 0.509 nan 8.270 nan 0.000 0.456 232 V N 0.533 120.522 119.914 0.125 0.000 3.046 232 V HA 0.545 4.666 4.120 0.002 0.000 0.316 232 V C -2.488 173.643 176.094 0.061 0.000 1.104 232 V CA -2.941 59.408 62.300 0.082 0.000 1.006 232 V CB 2.052 33.914 31.823 0.065 0.000 1.058 232 V HN 0.570 nan 8.190 nan 0.000 0.440 233 P HA 0.208 nan 4.420 nan 0.000 0.235 233 P C -0.171 177.142 177.300 0.022 0.000 1.720 233 P CA 0.469 63.587 63.100 0.031 0.000 1.003 233 P CB -0.870 30.843 31.700 0.022 0.000 1.968 234 T N -2.927 111.641 114.554 0.023 0.000 2.907 234 T HA 0.479 4.830 4.350 0.002 0.000 0.292 234 T C -2.241 172.460 174.700 0.003 0.000 1.043 234 T CA -2.313 59.792 62.100 0.008 0.000 1.003 234 T CB 2.389 71.261 68.868 0.008 0.000 1.084 234 T HN -0.150 nan 8.240 nan 0.000 0.483 235 P HA 0.166 nan 4.420 nan 0.000 0.235 235 P C -0.089 177.194 177.300 -0.029 0.000 1.177 235 P CA 0.444 63.533 63.100 -0.019 0.000 0.785 235 P CB 0.128 31.806 31.700 -0.036 0.000 0.885 236 N N -1.488 117.187 118.700 -0.043 0.000 3.043 236 N HA 0.324 5.065 4.740 0.002 0.000 0.243 236 N C -1.899 173.572 175.510 -0.065 0.000 1.347 236 N CA -0.305 52.715 53.050 -0.050 0.000 0.896 236 N CB 1.166 39.623 38.487 -0.049 0.000 1.501 236 N HN -0.279 nan 8.380 nan 0.000 0.504 237 V N 0.105 119.956 119.914 -0.104 0.000 3.345 237 V HA -0.082 4.039 4.120 0.002 0.000 0.481 237 V C -0.657 175.294 176.094 -0.239 0.000 0.682 237 V CA 0.297 62.525 62.300 -0.119 0.000 2.024 237 V CB -1.482 30.355 31.823 0.024 0.000 2.475 237 V HN 0.786 nan 8.190 nan 0.000 0.501 238 S N 2.266 117.651 115.700 -0.524 0.000 2.704 238 S HA 0.938 5.409 4.470 0.002 0.000 0.296 238 S C -0.534 173.799 174.600 -0.445 0.000 1.138 238 S CA -0.293 57.524 58.200 -0.637 0.000 0.875 238 S CB 2.568 65.049 63.200 -1.199 0.000 1.151 238 S HN 1.706 nan 8.310 nan 0.000 0.500 239 V N 1.240 121.010 119.914 -0.240 0.000 2.851 239 V HA 0.611 4.732 4.120 0.002 0.000 0.307 239 V C -1.406 174.667 176.094 -0.035 0.000 1.129 239 V CA -0.491 61.656 62.300 -0.255 0.000 0.932 239 V CB 1.935 33.228 31.823 -0.883 0.000 1.024 239 V HN 0.675 nan 8.190 nan 0.000 0.426 240 V N 5.221 125.129 119.914 -0.010 0.000 2.439 240 V HA 0.477 4.598 4.120 0.002 0.000 0.282 240 V C -0.438 175.587 176.094 -0.115 0.000 1.039 240 V CA -0.215 62.076 62.300 -0.016 0.000 0.913 240 V CB 1.710 33.513 31.823 -0.034 0.000 0.983 240 V HN 0.939 nan 8.190 nan 0.000 0.460 241 D N 5.035 125.391 120.400 -0.072 0.000 2.464 241 D HA 0.281 4.922 4.640 0.002 0.000 0.243 241 D C -1.010 175.263 176.300 -0.045 0.000 1.104 241 D CA -0.423 53.527 54.000 -0.084 0.000 0.883 241 D CB 1.436 42.197 40.800 -0.064 0.000 1.050 241 D HN 0.320 nan 8.370 nan 0.000 0.524 242 L N 3.601 124.799 121.223 -0.042 0.000 2.265 242 L HA 0.489 4.830 4.340 0.002 0.000 0.289 242 L C -0.584 176.265 176.870 -0.034 0.000 1.033 242 L CA -0.102 54.727 54.840 -0.019 0.000 0.814 242 L CB 1.536 43.599 42.059 0.006 0.000 1.203 242 L HN 0.187 nan 8.230 nan 0.000 0.423 243 T N 5.586 120.115 114.554 -0.042 0.000 2.743 243 T HA 0.606 4.957 4.350 0.002 0.000 0.292 243 T C -0.380 174.311 174.700 -0.014 0.000 0.972 243 T CA -0.379 61.658 62.100 -0.104 0.000 0.967 243 T CB 0.738 69.531 68.868 -0.125 0.000 0.926 243 T HN 0.506 nan 8.240 nan 0.000 0.459 244 V N 1.772 121.683 119.914 -0.005 0.000 2.914 244 V HA 0.697 4.818 4.120 0.002 0.000 0.314 244 V C -0.379 175.856 176.094 0.236 0.000 1.084 244 V CA -1.469 60.898 62.300 0.111 0.000 0.963 244 V CB 2.124 33.998 31.823 0.086 0.000 1.025 244 V HN 0.705 nan 8.190 nan 0.000 0.432 245 R N 2.113 122.766 120.500 0.255 0.000 2.295 245 R HA 0.665 5.006 4.340 0.002 0.000 0.324 245 R C -1.540 174.847 176.300 0.144 0.000 0.968 245 R CA -0.751 55.499 56.100 0.250 0.000 0.837 245 R CB 1.445 31.831 30.300 0.143 0.000 1.133 245 R HN 0.642 nan 8.270 nan 0.000 0.450 246 L N 2.870 124.170 121.223 0.127 0.000 2.325 246 L HA 0.237 4.578 4.340 0.002 0.000 0.279 246 L C 1.375 178.299 176.870 0.089 0.000 1.054 246 L CA 0.249 55.153 54.840 0.107 0.000 0.804 246 L CB 1.542 43.646 42.059 0.076 0.000 1.200 246 L HN 0.685 nan 8.230 nan 0.000 0.436 247 E N 1.550 121.809 120.200 0.099 0.000 2.016 247 E HA -0.033 4.318 4.350 0.002 0.000 0.190 247 E C -0.132 176.517 176.600 0.082 0.000 0.985 247 E CA 1.101 57.547 56.400 0.075 0.000 0.802 247 E CB 0.355 30.096 29.700 0.069 0.000 0.762 247 E HN 0.456 nan 8.360 nan 0.000 0.448 248 K N 0.806 121.281 120.400 0.125 0.000 2.227 248 K HA 0.415 4.736 4.320 0.002 0.000 0.280 248 K C -0.751 175.918 176.600 0.116 0.000 1.041 248 K CA -0.500 55.865 56.287 0.132 0.000 0.905 248 K CB 1.789 34.398 32.500 0.183 0.000 1.068 248 K HN 0.070 nan 8.250 nan 0.000 0.470 249 A N 2.222 125.082 122.820 0.066 0.000 2.511 249 A HA 0.443 4.764 4.320 0.002 0.000 0.242 249 A C -0.224 177.353 177.584 -0.012 0.000 1.069 249 A CA -0.039 52.010 52.037 0.020 0.000 0.763 249 A CB 0.126 19.140 19.000 0.024 0.000 1.001 249 A HN 0.782 nan 8.150 nan 0.000 0.498 250 A N 2.333 125.078 122.820 -0.125 0.000 2.459 250 A HA 0.684 5.005 4.320 0.002 0.000 0.296 250 A C 0.124 177.601 177.584 -0.179 0.000 1.039 250 A CA 0.040 51.934 52.037 -0.238 0.000 0.698 250 A CB 0.582 19.098 19.000 -0.807 0.000 1.261 250 A HN 1.699 nan 8.150 nan 0.000 0.405 251 T N -0.334 114.167 114.554 -0.089 0.000 2.860 251 T HA 0.252 4.603 4.350 0.002 0.000 0.299 251 T C 0.927 175.615 174.700 -0.019 0.000 1.045 251 T CA 0.241 62.333 62.100 -0.014 0.000 1.071 251 T CB 0.271 69.152 68.868 0.022 0.000 0.985 251 T HN 0.678 nan 8.240 nan 0.000 0.537 252 Y N 1.055 121.331 120.300 -0.040 0.000 2.256 252 Y HA -0.106 4.445 4.550 0.002 0.000 0.288 252 Y C 2.476 178.393 175.900 0.029 0.000 1.155 252 Y CA 1.829 59.924 58.100 -0.008 0.000 1.203 252 Y CB -0.222 38.251 38.460 0.022 0.000 0.980 252 Y HN 0.702 nan 8.280 nan 0.000 0.530 253 E N 0.137 120.382 120.200 0.076 0.000 2.110 253 E HA -0.229 4.122 4.350 0.002 0.000 0.193 253 E C 2.058 178.640 176.600 -0.030 0.000 0.988 253 E CA 1.456 57.880 56.400 0.040 0.000 0.804 253 E CB -0.293 29.449 29.700 0.071 0.000 0.745 253 E HN 0.684 nan 8.360 nan 0.000 0.458 254 Q N 0.026 119.801 119.800 -0.041 0.000 2.119 254 Q HA -0.052 4.289 4.340 0.002 0.000 0.201 254 Q C 2.388 178.382 176.000 -0.010 0.000 0.972 254 Q CA 0.827 56.628 55.803 -0.004 0.000 0.847 254 Q CB -0.085 28.669 28.738 0.026 0.000 0.903 254 Q HN 0.291 nan 8.270 nan 0.000 0.433 255 I N 0.955 121.404 120.570 -0.201 0.000 2.226 255 I HA -0.299 3.872 4.170 0.002 0.000 0.245 255 I C 2.134 178.107 176.117 -0.241 0.000 1.100 255 I CA 1.261 62.419 61.300 -0.237 0.000 1.374 255 I CB -0.214 37.532 38.000 -0.424 0.000 1.057 255 I HN 0.127 nan 8.210 nan 0.000 0.413 256 K N 0.974 121.213 120.400 -0.269 0.000 2.063 256 K HA -0.160 4.161 4.320 0.002 0.000 0.208 256 K C 2.292 178.779 176.600 -0.188 0.000 1.048 256 K CA 1.587 57.802 56.287 -0.120 0.000 0.928 256 K CB -0.360 32.200 32.500 0.100 0.000 0.713 256 K HN 0.320 nan 8.250 nan 0.000 0.442 257 A N 1.789 124.529 122.820 -0.134 0.000 1.902 257 A HA -0.138 4.183 4.320 0.002 0.000 0.217 257 A C 2.435 179.922 177.584 -0.163 0.000 1.181 257 A CA 1.911 53.860 52.037 -0.147 0.000 0.623 257 A CB -0.700 18.261 19.000 -0.066 0.000 0.818 257 A HN 0.346 nan 8.150 nan 0.000 0.443 258 A N -0.540 122.223 122.820 -0.095 0.000 1.877 258 A HA -0.018 4.303 4.320 0.002 0.000 0.216 258 A C 2.245 179.720 177.584 -0.182 0.000 1.186 258 A CA 1.890 53.866 52.037 -0.102 0.000 0.620 258 A CB -1.032 17.967 19.000 -0.001 0.000 0.822 258 A HN 0.424 nan 8.150 nan 0.000 0.443 259 V N 0.335 120.089 119.914 -0.266 0.000 2.295 259 V HA -0.280 3.841 4.120 0.002 0.000 0.246 259 V C 2.550 178.480 176.094 -0.273 0.000 1.049 259 V CA 2.430 64.535 62.300 -0.325 0.000 1.024 259 V CB -0.719 30.690 31.823 -0.690 0.000 0.648 259 V HN 0.699 nan 8.190 nan 0.000 0.447 260 K N 0.355 120.469 120.400 -0.477 0.000 2.057 260 K HA -0.186 4.135 4.320 0.002 0.000 0.207 260 K C 2.215 178.640 176.600 -0.293 0.000 1.049 260 K CA 1.585 57.499 56.287 -0.620 0.000 0.931 260 K CB -0.375 31.515 32.500 -1.017 0.000 0.714 260 K HN 0.412 nan 8.250 nan 0.000 0.440 261 A N 1.026 123.704 122.820 -0.236 0.000 1.908 261 A HA -0.142 4.179 4.320 0.002 0.000 0.218 261 A C 2.331 179.846 177.584 -0.115 0.000 1.181 261 A CA 2.037 53.983 52.037 -0.150 0.000 0.627 261 A CB -0.871 18.050 19.000 -0.131 0.000 0.818 261 A HN 0.506 nan 8.150 nan 0.000 0.445 262 A N -0.412 122.336 122.820 -0.119 0.000 1.930 262 A HA 0.244 4.565 4.320 0.002 0.000 0.217 262 A C 2.451 179.999 177.584 -0.060 0.000 1.175 262 A CA 1.800 53.784 52.037 -0.088 0.000 0.627 262 A CB -0.873 18.070 19.000 -0.094 0.000 0.815 262 A HN 1.048 nan 8.150 nan 0.000 0.443 263 A N -0.314 122.475 122.820 -0.051 0.000 1.972 263 A HA -0.131 4.190 4.320 0.002 0.000 0.219 263 A C 1.821 179.404 177.584 -0.001 0.000 1.169 263 A CA 1.638 53.678 52.037 0.005 0.000 0.635 263 A CB -0.342 18.703 19.000 0.075 0.000 0.810 263 A HN 0.603 nan 8.150 nan 0.000 0.446 264 E N -1.323 118.859 120.200 -0.031 0.000 2.474 264 E HA 0.197 4.548 4.350 0.002 0.000 0.194 264 E C 1.341 177.924 176.600 -0.029 0.000 1.041 264 E CA 0.227 56.612 56.400 -0.025 0.000 0.874 264 E CB 0.310 29.987 29.700 -0.038 0.000 0.914 264 E HN 0.589 nan 8.360 nan 0.000 0.498 265 G N 0.414 109.191 108.800 -0.038 0.000 2.844 265 G HA2 -0.067 3.894 3.960 0.002 0.000 0.204 265 G HA3 -0.067 3.894 3.960 0.002 0.000 0.204 265 G C 0.825 175.703 174.900 -0.036 0.000 1.815 265 G CA -0.088 44.990 45.100 -0.037 0.000 0.739 265 G HN 0.122 nan 8.290 nan 0.000 0.807 266 E N -0.283 119.891 120.200 -0.043 0.000 2.130 266 E HA -0.107 4.244 4.350 0.002 0.000 0.196 266 E C 1.661 178.232 176.600 -0.049 0.000 0.998 266 E CA 1.086 57.460 56.400 -0.044 0.000 0.806 266 E CB -0.150 29.520 29.700 -0.050 0.000 0.738 266 E HN 0.387 nan 8.360 nan 0.000 0.459 267 M N 0.860 120.431 119.600 -0.049 0.000 2.673 267 M HA 0.144 4.625 4.480 0.002 0.000 0.334 267 M C -0.029 176.251 176.300 -0.034 0.000 1.211 267 M CA -0.266 55.004 55.300 -0.052 0.000 0.962 267 M CB 0.708 33.275 32.600 -0.054 0.000 1.343 267 M HN -0.155 nan 8.290 nan 0.000 0.511 268 K N 0.898 121.283 120.400 -0.026 0.000 2.484 268 K HA 0.129 4.450 4.320 0.002 0.000 0.280 268 K C 1.110 177.703 176.600 -0.012 0.000 1.013 268 K CA 1.372 57.654 56.287 -0.009 0.000 1.029 268 K CB 0.366 32.861 32.500 -0.008 0.000 0.902 268 K HN 0.529 nan 8.250 nan 0.000 0.481 269 G N 2.015 110.818 108.800 0.005 0.000 2.253 269 G HA2 -0.268 3.693 3.960 0.002 0.000 0.251 269 G HA3 -0.268 3.693 3.960 0.002 0.000 0.251 269 G C 0.555 175.449 174.900 -0.010 0.000 0.998 269 G CA 0.325 45.426 45.100 0.001 0.000 0.621 269 G HN 0.477 nan 8.290 nan 0.000 0.524 270 V N -0.224 119.676 119.914 -0.023 0.000 2.721 270 V HA 0.514 4.635 4.120 0.002 0.000 0.236 270 V C 0.957 177.051 176.094 -0.001 0.000 1.116 270 V CA 1.238 63.514 62.300 -0.040 0.000 1.148 270 V CB 0.260 32.027 31.823 -0.094 0.000 0.886 270 V HN 0.376 nan 8.190 nan 0.000 0.490 271 L N 1.260 122.488 121.223 0.008 0.000 2.282 271 L HA 0.782 5.123 4.340 0.002 0.000 0.288 271 L C 0.185 177.109 176.870 0.088 0.000 1.033 271 L CA 0.222 55.089 54.840 0.044 0.000 0.807 271 L CB 0.690 42.762 42.059 0.021 0.000 1.209 271 L HN 0.176 nan 8.230 nan 0.000 0.423 272 G N 3.223 112.106 108.800 0.138 0.000 2.509 272 G HA2 0.479 4.440 3.960 0.002 0.000 0.328 272 G HA3 0.479 4.440 3.960 0.002 0.000 0.328 272 G C -2.142 172.932 174.900 0.290 0.000 1.194 272 G CA -0.379 44.834 45.100 0.189 0.000 0.967 272 G HN 0.587 nan 8.290 nan 0.000 0.488 273 Y N -0.440 119.962 120.300 0.170 0.000 2.470 273 Y HA 0.652 5.203 4.550 0.002 0.000 0.341 273 Y C -0.478 175.555 175.900 0.221 0.000 1.021 273 Y CA -0.655 57.580 58.100 0.225 0.000 1.025 273 Y CB 2.603 41.151 38.460 0.147 0.000 1.266 273 Y HN 0.765 nan 8.280 nan 0.000 0.448 274 T N 4.238 118.543 114.554 -0.414 0.000 2.932 274 T HA 0.355 4.706 4.350 0.002 0.000 0.318 274 T C -0.758 173.760 174.700 -0.304 0.000 1.265 274 T CA -0.494 61.483 62.100 -0.205 0.000 1.036 274 T CB 1.450 70.354 68.868 0.061 0.000 1.209 274 T HN 0.833 nan 8.240 nan 0.000 0.484 275 E N 1.578 121.714 120.200 -0.106 0.000 2.693 275 E HA 0.194 4.545 4.350 0.002 0.000 0.214 275 E C -0.778 175.830 176.600 0.014 0.000 0.990 275 E CA -0.411 55.972 56.400 -0.028 0.000 1.047 275 E CB 0.602 30.342 29.700 0.067 0.000 1.039 275 E HN 0.486 nan 8.360 nan 0.000 0.475 276 D N 0.996 121.403 120.400 0.011 0.000 2.340 276 D HA 0.087 4.728 4.640 0.002 0.000 0.251 276 D C -0.403 175.904 176.300 0.011 0.000 1.080 276 D CA -0.275 53.729 54.000 0.007 0.000 0.971 276 D CB 1.011 41.802 40.800 -0.015 0.000 1.137 276 D HN -0.100 nan 8.370 nan 0.000 0.475 277 D N 0.339 120.737 120.400 -0.004 0.000 2.801 277 D HA 0.114 4.754 4.640 0.002 0.000 0.232 277 D C 0.079 176.363 176.300 -0.026 0.000 1.128 277 D CA -0.144 53.856 54.000 -0.000 0.000 1.003 277 D CB -0.085 40.710 40.800 -0.008 0.000 1.110 277 D HN 0.092 nan 8.370 nan 0.000 0.477 278 V N -1.026 118.874 119.914 -0.024 0.000 3.003 278 V HA 0.538 4.658 4.120 0.002 0.000 0.305 278 V C 0.561 176.575 176.094 -0.134 0.000 1.078 278 V CA -0.756 61.468 62.300 -0.127 0.000 1.083 278 V CB 1.174 32.902 31.823 -0.158 0.000 1.039 278 V HN 0.103 nan 8.190 nan 0.000 0.481 279 V N 0.217 119.953 119.914 -0.297 0.000 3.141 279 V HA 0.638 4.759 4.120 0.002 0.000 0.312 279 V C 1.319 177.063 176.094 -0.583 0.000 1.157 279 V CA 0.032 62.154 62.300 -0.296 0.000 1.041 279 V CB 0.923 32.667 31.823 -0.131 0.000 1.071 279 V HN 1.257 nan 8.190 nan 0.000 0.441 280 S N 0.390 115.791 115.700 -0.498 0.000 2.380 280 S HA -0.270 4.201 4.470 0.002 0.000 0.229 280 S C 1.803 176.268 174.600 -0.225 0.000 1.043 280 S CA 2.378 60.342 58.200 -0.393 0.000 1.038 280 S CB -1.570 61.638 63.200 0.015 0.000 0.872 280 S HN 1.640 nan 8.310 nan 0.000 0.456 281 T N -0.193 114.244 114.554 -0.194 0.000 2.929 281 T HA -0.099 4.252 4.350 0.002 0.000 0.271 281 T C 1.140 175.692 174.700 -0.247 0.000 1.085 281 T CA 1.342 63.343 62.100 -0.165 0.000 1.125 281 T CB -0.701 68.089 68.868 -0.131 0.000 0.874 281 T HN 0.329 nan 8.240 nan 0.000 0.494 282 D N 0.542 120.687 120.400 -0.424 0.000 2.378 282 D HA 0.031 4.672 4.640 0.002 0.000 0.222 282 D C 0.463 176.214 176.300 -0.915 0.000 0.980 282 D CA 0.644 54.249 54.000 -0.658 0.000 0.907 282 D CB -0.209 40.088 40.800 -0.838 0.000 0.899 282 D HN 0.530 nan 8.370 nan 0.000 0.527 283 F N -0.271 119.547 119.950 -0.220 0.000 2.688 283 F HA 0.172 4.700 4.527 0.002 0.000 0.310 283 F C 0.659 176.433 175.800 -0.043 0.000 1.098 283 F CA -0.913 57.012 58.000 -0.125 0.000 1.228 283 F CB -0.201 38.719 39.000 -0.133 0.000 1.042 283 F HN -0.306 nan 8.300 nan 0.000 0.557 284 N N 0.987 119.706 118.700 0.032 0.000 2.431 284 N HA 0.376 5.117 4.740 0.002 0.000 0.265 284 N C 1.009 176.589 175.510 0.116 0.000 1.184 284 N CA 1.361 54.460 53.050 0.082 0.000 0.943 284 N CB 0.481 38.971 38.487 0.006 0.000 1.080 284 N HN 0.446 nan 8.380 nan 0.000 0.477 285 G N 2.084 110.994 108.800 0.182 0.000 2.176 285 G HA2 -0.260 3.701 3.960 0.002 0.000 0.232 285 G HA3 -0.260 3.701 3.960 0.002 0.000 0.232 285 G C 0.026 174.977 174.900 0.086 0.000 0.986 285 G CA 0.096 45.264 45.100 0.113 0.000 0.643 285 G HN 0.700 nan 8.290 nan 0.000 0.522 286 E N 0.937 121.218 120.200 0.135 0.000 2.376 286 E HA 0.431 4.782 4.350 0.002 0.000 0.266 286 E C 1.646 178.324 176.600 0.129 0.000 1.009 286 E CA 0.500 56.997 56.400 0.162 0.000 0.902 286 E CB 1.263 31.142 29.700 0.298 0.000 0.972 286 E HN 0.894 nan 8.360 nan 0.000 0.439 287 V N 1.761 121.734 119.914 0.098 0.000 3.174 287 V HA 0.154 4.275 4.120 0.002 0.000 0.254 287 V C 0.789 176.929 176.094 0.077 0.000 1.120 287 V CA -0.077 62.267 62.300 0.072 0.000 1.114 287 V CB -0.451 31.397 31.823 0.041 0.000 0.756 287 V HN 0.583 nan 8.190 nan 0.000 0.467 288 C N 3.143 122.501 119.300 0.096 0.000 2.653 288 C HA 0.335 4.796 4.460 0.002 0.000 0.421 288 C C 2.334 177.383 174.990 0.099 0.000 1.334 288 C CA 0.733 59.802 59.018 0.084 0.000 1.885 288 C CB 0.583 28.383 27.740 0.101 0.000 2.645 288 C HN 0.731 nan 8.230 nan 0.000 0.601 289 T N -0.867 113.727 114.554 0.067 0.000 3.088 289 T HA 0.014 4.365 4.350 0.002 0.000 0.259 289 T C 0.559 175.300 174.700 0.068 0.000 1.122 289 T CA 0.510 62.658 62.100 0.080 0.000 1.095 289 T CB 0.067 68.953 68.868 0.029 0.000 0.930 289 T HN 0.616 nan 8.240 nan 0.000 0.508 290 S N 0.498 116.234 115.700 0.060 0.000 2.750 290 S HA 0.529 5.000 4.470 0.002 0.000 0.276 290 S C -1.318 173.334 174.600 0.087 0.000 1.165 290 S CA -0.696 57.536 58.200 0.053 0.000 1.047 290 S CB 1.324 64.534 63.200 0.017 0.000 1.056 290 S HN 0.143 nan 8.310 nan 0.000 0.481 291 V N 6.042 125.997 119.914 0.069 0.000 2.326 291 V HA 0.443 4.564 4.120 0.002 0.000 0.281 291 V C -0.183 175.980 176.094 0.115 0.000 1.015 291 V CA -0.727 61.621 62.300 0.081 0.000 0.823 291 V CB 0.637 32.422 31.823 -0.063 0.000 1.009 291 V HN 0.870 nan 8.190 nan 0.000 0.436 292 F N 4.426 124.396 119.950 0.034 0.000 2.543 292 F HA 0.213 4.741 4.527 0.002 0.000 0.375 292 F C 0.675 176.463 175.800 -0.020 0.000 1.075 292 F CA 0.082 58.092 58.000 0.017 0.000 1.225 292 F CB 0.532 39.584 39.000 0.087 0.000 1.099 292 F HN 0.526 nan 8.300 nan 0.000 0.561 293 D N 5.896 125.976 120.400 -0.533 0.000 2.479 293 D HA 0.268 4.909 4.640 0.002 0.000 0.218 293 D C 0.833 176.789 176.300 -0.573 0.000 1.131 293 D CA 0.196 54.012 54.000 -0.307 0.000 0.916 293 D CB 1.266 42.042 40.800 -0.040 0.000 1.022 293 D HN 0.720 nan 8.370 nan 0.000 0.515 294 A N 4.535 127.115 122.820 -0.401 0.000 1.908 294 A HA -0.206 4.115 4.320 0.002 0.000 0.218 294 A C 1.907 179.539 177.584 0.079 0.000 1.181 294 A CA 1.349 53.347 52.037 -0.064 0.000 0.627 294 A CB -0.127 18.933 19.000 0.100 0.000 0.818 294 A HN 0.548 nan 8.150 nan 0.000 0.445 295 K N -0.608 119.793 120.400 0.002 0.000 2.366 295 K HA 0.199 4.520 4.320 0.002 0.000 0.198 295 K C 1.992 178.559 176.600 -0.054 0.000 1.044 295 K CA 0.654 56.944 56.287 0.003 0.000 0.973 295 K CB -0.097 32.412 32.500 0.014 0.000 0.767 295 K HN 0.438 nan 8.250 nan 0.000 0.475 296 A N 1.624 124.397 122.820 -0.079 0.000 1.975 296 A HA 0.101 4.422 4.320 0.002 0.000 0.215 296 A C 1.371 178.864 177.584 -0.152 0.000 1.170 296 A CA 0.623 52.600 52.037 -0.099 0.000 0.656 296 A CB -0.452 18.495 19.000 -0.088 0.000 0.821 296 A HN 0.293 nan 8.150 nan 0.000 0.449 297 G N -0.723 107.981 108.800 -0.160 0.000 2.594 297 G HA2 0.429 4.390 3.960 0.002 0.000 0.243 297 G HA3 0.429 4.390 3.960 0.002 0.000 0.243 297 G C -0.486 174.200 174.900 -0.357 0.000 1.229 297 G CA -0.045 44.970 45.100 -0.141 0.000 0.843 297 G HN 0.509 nan 8.290 nan 0.000 0.578 298 I N 0.180 120.578 120.570 -0.288 0.000 2.656 298 I HA 0.621 4.792 4.170 0.002 0.000 0.292 298 I C -0.386 175.602 176.117 -0.214 0.000 1.144 298 I CA -1.056 60.045 61.300 -0.331 0.000 1.038 298 I CB 2.038 39.910 38.000 -0.214 0.000 1.244 298 I HN 0.663 nan 8.210 nan 0.000 0.420 299 A N 6.149 128.856 122.820 -0.189 0.000 2.304 299 A HA 0.474 4.795 4.320 0.002 0.000 0.323 299 A C -0.019 177.542 177.584 -0.038 0.000 1.195 299 A CA -0.530 51.475 52.037 -0.053 0.000 0.826 299 A CB 1.450 20.481 19.000 0.052 0.000 1.184 299 A HN 0.843 nan 8.150 nan 0.000 0.496 300 L N 2.206 123.426 121.223 -0.005 0.000 2.095 300 L HA 0.162 4.503 4.340 0.002 0.000 0.204 300 L C 0.543 177.459 176.870 0.076 0.000 1.080 300 L CA 2.135 57.008 54.840 0.055 0.000 0.759 300 L CB -0.465 41.695 42.059 0.169 0.000 0.914 300 L HN 0.973 nan 8.230 nan 0.000 0.439 301 N N -4.424 114.336 118.700 0.100 0.000 3.106 301 N HA 0.150 4.891 4.740 0.002 0.000 0.253 301 N C -0.265 175.290 175.510 0.076 0.000 1.506 301 N CA -0.314 52.784 53.050 0.080 0.000 0.876 301 N CB -0.192 38.345 38.487 0.083 0.000 1.452 301 N HN -0.241 nan 8.380 nan 0.000 0.542 302 D N -0.975 119.454 120.400 0.049 0.000 2.384 302 D HA -0.043 4.598 4.640 0.002 0.000 0.222 302 D C -0.126 176.187 176.300 0.021 0.000 0.976 302 D CA 1.204 55.218 54.000 0.022 0.000 0.915 302 D CB -0.406 40.400 40.800 0.010 0.000 0.896 302 D HN 0.533 nan 8.370 nan 0.000 0.523 303 N N -1.198 117.545 118.700 0.071 0.000 2.159 303 N HA 0.083 4.824 4.740 0.002 0.000 0.217 303 N C -0.777 174.858 175.510 0.208 0.000 1.223 303 N CA -0.228 52.877 53.050 0.091 0.000 0.896 303 N CB 0.940 39.464 38.487 0.063 0.000 1.064 303 N HN -0.087 nan 8.380 nan 0.000 0.518 304 F N 2.078 122.028 119.950 -0.000 0.000 2.659 304 F HA 0.495 5.023 4.527 0.002 0.000 0.342 304 F C -0.807 175.004 175.800 0.018 0.000 1.168 304 F CA -1.627 56.378 58.000 0.009 0.000 1.003 304 F CB 0.823 39.827 39.000 0.006 0.000 1.267 304 F HN -0.210 nan 8.300 nan 0.000 0.463 305 V N 2.433 122.273 119.914 -0.125 0.000 3.007 305 V HA 0.660 4.781 4.120 0.002 0.000 0.311 305 V C -1.382 174.597 176.094 -0.191 0.000 1.120 305 V CA -1.101 61.124 62.300 -0.125 0.000 0.980 305 V CB 2.079 33.932 31.823 0.049 0.000 1.033 305 V HN 0.697 nan 8.190 nan 0.000 0.429 306 K N 2.927 123.243 120.400 -0.139 0.000 2.339 306 K HA 0.724 5.045 4.320 0.002 0.000 0.264 306 K C -1.496 175.095 176.600 -0.016 0.000 0.986 306 K CA -0.677 55.537 56.287 -0.122 0.000 0.866 306 K CB 1.381 33.780 32.500 -0.167 0.000 1.103 306 K HN 0.848 nan 8.250 nan 0.000 0.441 307 L N 4.053 125.285 121.223 0.015 0.000 2.325 307 L HA 0.560 4.901 4.340 0.002 0.000 0.278 307 L C -0.680 176.146 176.870 -0.074 0.000 1.023 307 L CA -1.332 53.546 54.840 0.063 0.000 0.811 307 L CB 1.952 44.142 42.059 0.219 0.000 1.249 307 L HN 0.301 nan 8.230 nan 0.000 0.431 308 V N 1.344 121.126 119.914 -0.219 0.000 2.540 308 V HA 0.560 4.681 4.120 0.002 0.000 0.302 308 V C -0.317 175.543 176.094 -0.389 0.000 1.035 308 V CA -0.388 61.715 62.300 -0.329 0.000 0.873 308 V CB 1.823 33.416 31.823 -0.384 0.000 0.992 308 V HN 0.778 nan 8.190 nan 0.000 0.428 309 S N 3.444 118.932 115.700 -0.353 0.000 2.619 309 S HA 0.633 5.104 4.470 0.002 0.000 0.280 309 S C -1.496 172.943 174.600 -0.269 0.000 1.150 309 S CA -0.578 57.481 58.200 -0.235 0.000 0.978 309 S CB 0.785 63.970 63.200 -0.025 0.000 1.041 309 S HN 0.554 nan 8.310 nan 0.000 0.485 310 W N 4.055 125.236 121.300 -0.199 0.000 2.375 310 W HA 0.637 5.298 4.660 0.002 0.000 0.336 310 W C -0.460 176.018 176.519 -0.068 0.000 1.160 310 W CA -0.312 56.866 57.345 -0.279 0.000 1.266 310 W CB 0.782 29.675 29.460 -0.945 0.000 1.195 310 W HN 0.661 nan 8.180 nan 0.000 0.599 311 Y N -0.547 119.790 120.300 0.062 0.000 2.436 311 Y HA 0.254 4.805 4.550 0.002 0.000 0.327 311 Y C -1.186 174.773 175.900 0.098 0.000 1.138 311 Y CA -2.241 55.891 58.100 0.055 0.000 1.042 311 Y CB 0.524 39.011 38.460 0.044 0.000 1.302 311 Y HN 0.338 nan 8.280 nan 0.000 0.439 312 D N 4.000 124.500 120.400 0.167 0.000 2.374 312 D HA 0.046 4.687 4.640 0.002 0.000 0.240 312 D C 0.764 177.147 176.300 0.138 0.000 1.229 312 D CA 0.104 54.168 54.000 0.107 0.000 0.895 312 D CB 0.572 41.475 40.800 0.173 0.000 1.046 312 D HN 0.829 nan 8.370 nan 0.000 0.498 313 N N 3.318 122.020 118.700 0.003 0.000 2.348 313 N HA -0.208 4.533 4.740 0.002 0.000 0.185 313 N C 0.809 176.423 175.510 0.173 0.000 1.019 313 N CA 1.030 54.156 53.050 0.127 0.000 0.880 313 N CB 0.141 38.622 38.487 -0.011 0.000 0.965 313 N HN 0.564 nan 8.380 nan 0.000 0.437 314 E N 0.134 120.429 120.200 0.158 0.000 2.065 314 E HA 0.025 4.376 4.350 0.002 0.000 0.191 314 E C 1.690 178.381 176.600 0.152 0.000 0.960 314 E CA 1.106 57.607 56.400 0.168 0.000 0.824 314 E CB 0.099 29.924 29.700 0.209 0.000 0.793 314 E HN 0.331 nan 8.360 nan 0.000 0.459 315 T N 0.290 114.908 114.554 0.108 0.000 2.770 315 T HA -0.068 4.283 4.350 0.002 0.000 0.263 315 T C 1.913 176.672 174.700 0.098 0.000 1.039 315 T CA 1.083 63.209 62.100 0.044 0.000 1.142 315 T CB -0.553 68.309 68.868 -0.010 0.000 0.868 315 T HN 0.288 nan 8.240 nan 0.000 0.435 316 G N 0.164 109.056 108.800 0.154 0.000 2.421 316 G HA2 -0.245 3.716 3.960 0.002 0.000 0.216 316 G HA3 -0.245 3.716 3.960 0.002 0.000 0.216 316 G C 1.394 176.383 174.900 0.148 0.000 1.171 316 G CA 0.720 45.909 45.100 0.149 0.000 0.775 316 G HN 0.494 nan 8.290 nan 0.000 0.543 317 Y N 2.026 122.386 120.300 0.100 0.000 2.128 317 Y HA -0.177 4.374 4.550 0.001 0.000 0.284 317 Y C 3.201 179.144 175.900 0.070 0.000 1.154 317 Y CA 2.002 60.157 58.100 0.091 0.000 1.149 317 Y CB -0.266 38.263 38.460 0.116 0.000 0.976 317 Y HN 0.233 nan 8.280 nan 0.000 0.505 318 S N 0.468 116.268 115.700 0.167 0.000 2.370 318 S HA -0.221 4.250 4.470 0.002 0.000 0.226 318 S C 1.793 176.385 174.600 -0.014 0.000 1.033 318 S CA 1.385 59.629 58.200 0.073 0.000 1.011 318 S CB -0.450 62.804 63.200 0.089 0.000 0.852 318 S HN 0.568 nan 8.310 nan 0.000 0.457 319 N N 0.793 119.489 118.700 -0.005 0.000 2.166 319 N HA -0.052 4.689 4.740 0.002 0.000 0.186 319 N C 1.498 176.983 175.510 -0.042 0.000 1.019 319 N CA 0.996 54.035 53.050 -0.018 0.000 0.856 319 N CB -0.117 38.369 38.487 -0.001 0.000 0.993 319 N HN 0.190 nan 8.380 nan 0.000 0.426 320 K N 0.756 121.107 120.400 -0.081 0.000 2.217 320 K HA 0.052 4.373 4.320 0.002 0.000 0.202 320 K C 1.939 178.482 176.600 -0.094 0.000 1.051 320 K CA 0.132 56.367 56.287 -0.087 0.000 0.952 320 K CB -0.442 31.982 32.500 -0.127 0.000 0.736 320 K HN -0.041 nan 8.250 nan 0.000 0.453 321 V N 0.606 120.402 119.914 -0.197 0.000 2.343 321 V HA -0.211 3.910 4.120 0.002 0.000 0.247 321 V C 1.904 177.952 176.094 -0.076 0.000 1.051 321 V CA 1.272 63.474 62.300 -0.162 0.000 1.036 321 V CB -0.343 31.394 31.823 -0.144 0.000 0.654 321 V HN 0.171 nan 8.190 nan 0.000 0.451 322 L N -0.135 121.056 121.223 -0.053 0.000 2.046 322 L HA -0.136 4.205 4.340 0.002 0.000 0.208 322 L C 2.207 179.065 176.870 -0.019 0.000 1.077 322 L CA 1.811 56.628 54.840 -0.039 0.000 0.747 322 L CB -1.343 40.698 42.059 -0.031 0.000 0.896 322 L HN 0.345 nan 8.230 nan 0.000 0.432 323 D N -0.871 119.541 120.400 0.020 0.000 2.123 323 D HA -0.193 4.448 4.640 0.002 0.000 0.196 323 D C 2.209 178.585 176.300 0.127 0.000 0.992 323 D CA 0.966 55.024 54.000 0.097 0.000 0.833 323 D CB -0.078 40.805 40.800 0.139 0.000 0.954 323 D HN 0.160 nan 8.370 nan 0.000 0.455 324 L N 0.852 122.119 121.223 0.074 0.000 2.093 324 L HA -0.066 4.275 4.340 0.002 0.000 0.208 324 L C 2.124 178.831 176.870 -0.272 0.000 1.085 324 L CA 1.190 55.884 54.840 -0.243 0.000 0.755 324 L CB -0.460 41.464 42.059 -0.225 0.000 0.904 324 L HN 0.001 nan 8.230 nan 0.000 0.435 325 I N -0.468 120.003 120.570 -0.165 0.000 2.163 325 I HA -0.323 3.848 4.170 0.002 0.000 0.243 325 I C 2.556 178.578 176.117 -0.159 0.000 1.085 325 I CA 1.289 62.489 61.300 -0.167 0.000 1.347 325 I CB -0.627 37.302 38.000 -0.118 0.000 1.044 325 I HN 0.370 nan 8.210 nan 0.000 0.408 326 A N -0.075 122.685 122.820 -0.100 0.000 1.898 326 A HA -0.296 4.025 4.320 0.002 0.000 0.216 326 A C 2.164 179.682 177.584 -0.110 0.000 1.181 326 A CA 2.013 54.003 52.037 -0.080 0.000 0.620 326 A CB -0.971 18.012 19.000 -0.027 0.000 0.819 326 A HN 0.519 nan 8.150 nan 0.000 0.442 327 H N 0.941 119.880 119.070 -0.219 0.000 2.319 327 H HA -0.134 4.423 4.556 0.002 0.000 0.299 327 H C 1.787 176.875 175.328 -0.399 0.000 1.092 327 H CA 2.191 58.063 56.048 -0.293 0.000 1.302 327 H CB -0.347 29.134 29.762 -0.468 0.000 1.373 327 H HN 0.551 nan 8.280 nan 0.000 0.497 328 I N -2.070 118.137 120.570 -0.606 0.000 3.001 328 I HA -0.015 4.156 4.170 0.002 0.000 0.268 328 I C 1.176 177.099 176.117 -0.323 0.000 1.267 328 I CA 1.273 62.136 61.300 -0.728 0.000 1.472 328 I CB -0.082 37.407 38.000 -0.852 0.000 1.089 328 I HN 0.051 nan 8.210 nan 0.000 0.468 329 S N 0.552 116.100 115.700 -0.253 0.000 2.605 329 S HA 0.154 4.625 4.470 0.002 0.000 0.217 329 S C -0.157 174.363 174.600 -0.133 0.000 0.958 329 S CA -0.204 57.904 58.200 -0.152 0.000 0.919 329 S CB -0.249 62.878 63.200 -0.123 0.000 0.780 329 S HN 0.404 nan 8.310 nan 0.000 0.507 330 K N 0.000 120.287 120.400 -0.188 0.000 2.780 330 K HA 0.000 4.321 4.320 0.002 0.000 0.191 330 K CA 0.000 56.191 56.287 -0.160 0.000 0.838 330 K CB 0.000 32.443 32.500 -0.095 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543