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 2dda_1_B DATA FIRST_RESID 4 DATA SEQUENCE KNYQKEIVDK HNALRRSVKP TARNMLQMKW NSRAAQNAKR WANRcTFAHS DATA SEQUENCE PPNKRTVGKL RcGENIFMSS QPFPWSGVVQ AWYDEIKNFV YGIGAKPPGS DATA SEQUENCE VIGHYTQVVW YKSYLIGcAS AKcSSSKYLY VcQYcPAGNI RGSIATPYKS DATA SEQUENCE GPPcADcPSA cVNKLcTNPc KRNNDFSNcK SLAKKSKcQT EWIKKKcPAS DATA SEQUENCE cFcHNKII VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.595 176.600 -0.008 0.000 0.988 4 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 4 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 5 N N 2.200 120.867 118.700 -0.054 0.000 2.483 5 N HA 0.005 4.745 4.740 -0.000 0.000 0.269 5 N C 1.288 176.738 175.510 -0.100 0.000 1.209 5 N CA 0.135 53.156 53.050 -0.048 0.000 0.969 5 N CB 0.513 38.923 38.487 -0.128 0.000 1.173 5 N HN 0.398 nan 8.380 nan 0.000 0.475 6 Y N 0.433 120.679 120.300 -0.090 0.000 2.193 6 Y HA -0.216 4.334 4.550 -0.000 0.000 0.285 6 Y C 2.011 177.732 175.900 -0.298 0.000 1.166 6 Y CA 1.466 59.516 58.100 -0.083 0.000 1.181 6 Y CB -0.813 37.675 38.460 0.047 0.000 0.976 6 Y HN 0.562 nan 8.280 nan 0.000 0.520 7 Q N 0.779 119.814 119.800 -1.275 0.000 2.096 7 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 7 Q C 2.305 177.913 176.000 -0.652 0.000 0.982 7 Q CA 1.903 56.817 55.803 -1.481 0.000 0.850 7 Q CB -0.257 27.205 28.738 -2.127 0.000 0.901 7 Q HN 0.610 nan 8.270 nan 0.000 0.422 8 K N 0.940 121.077 120.400 -0.438 0.000 2.155 8 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 8 K C 1.925 178.470 176.600 -0.091 0.000 1.052 8 K CA 0.790 56.955 56.287 -0.204 0.000 0.948 8 K CB 0.130 32.532 32.500 -0.163 0.000 0.728 8 K HN 0.177 nan 8.250 nan 0.000 0.448 9 E N 0.778 120.932 120.200 -0.076 0.000 2.031 9 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 9 E C 1.997 178.639 176.600 0.070 0.000 0.994 9 E CA 1.381 57.795 56.400 0.024 0.000 0.800 9 E CB -0.067 29.690 29.700 0.094 0.000 0.752 9 E HN 0.288 nan 8.360 nan 0.000 0.447 10 I N 0.433 121.033 120.570 0.049 0.000 2.099 10 I HA -0.289 3.881 4.170 -0.000 0.000 0.239 10 I C 2.516 178.788 176.117 0.258 0.000 1.066 10 I CA 0.897 62.292 61.300 0.160 0.000 1.324 10 I CB -0.315 37.715 38.000 0.050 0.000 1.037 10 I HN 0.057 nan 8.210 nan 0.000 0.401 11 V N 0.846 120.856 119.914 0.159 0.000 2.282 11 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 11 V C 2.065 178.245 176.094 0.144 0.000 1.057 11 V CA 2.155 64.546 62.300 0.152 0.000 1.032 11 V CB -0.690 31.201 31.823 0.112 0.000 0.645 11 V HN 0.424 nan 8.190 nan 0.000 0.447 12 D N -0.494 119.959 120.400 0.090 0.000 2.144 12 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 12 D C 2.172 178.519 176.300 0.078 0.000 0.978 12 D CA 1.104 55.144 54.000 0.067 0.000 0.833 12 D CB -0.199 40.619 40.800 0.030 0.000 0.961 12 D HN 0.288 nan 8.370 nan 0.000 0.470 13 K N 0.360 120.817 120.400 0.096 0.000 2.026 13 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 13 K C 1.880 178.508 176.600 0.046 0.000 1.048 13 K CA 1.419 57.738 56.287 0.053 0.000 0.929 13 K CB -0.488 32.045 32.500 0.055 0.000 0.713 13 K HN 0.200 nan 8.250 nan 0.000 0.439 14 H N -0.002 119.129 119.070 0.103 0.000 2.290 14 H HA -0.023 4.533 4.556 -0.000 0.000 0.298 14 H C 1.741 177.123 175.328 0.091 0.000 1.087 14 H CA 2.108 58.238 56.048 0.137 0.000 1.291 14 H CB -0.115 29.757 29.762 0.184 0.000 1.369 14 H HN 0.285 nan 8.280 nan 0.000 0.492 15 N N 0.167 118.984 118.700 0.196 0.000 2.244 15 N HA -0.094 4.646 4.740 -0.000 0.000 0.183 15 N C 1.946 177.487 175.510 0.052 0.000 1.016 15 N CA 0.990 54.107 53.050 0.112 0.000 0.866 15 N CB -0.373 38.167 38.487 0.088 0.000 0.980 15 N HN 0.393 nan 8.380 nan 0.000 0.430 16 A N 1.316 124.154 122.820 0.030 0.000 1.877 16 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 16 A C 2.379 179.932 177.584 -0.051 0.000 1.186 16 A CA 0.967 52.996 52.037 -0.015 0.000 0.620 16 A CB -0.723 18.260 19.000 -0.028 0.000 0.822 16 A HN 0.202 nan 8.150 nan 0.000 0.443 17 L N -1.286 119.887 121.223 -0.083 0.000 2.056 17 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 17 L C 2.857 179.715 176.870 -0.019 0.000 1.078 17 L CA 1.448 56.188 54.840 -0.167 0.000 0.749 17 L CB -0.442 41.448 42.059 -0.281 0.000 0.901 17 L HN 0.325 nan 8.230 nan 0.000 0.433 18 R N 0.032 120.558 120.500 0.042 0.000 2.115 18 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 18 R C 2.301 178.589 176.300 -0.019 0.000 1.111 18 R CA 1.146 57.276 56.100 0.050 0.000 0.976 18 R CB -0.306 30.049 30.300 0.092 0.000 0.870 18 R HN 0.386 nan 8.270 nan 0.000 0.445 19 R N 0.730 121.221 120.500 -0.014 0.000 2.299 19 R HA 0.034 4.374 4.340 -0.000 0.000 0.197 19 R C 0.492 176.768 176.300 -0.039 0.000 0.971 19 R CA 1.398 57.478 56.100 -0.032 0.000 1.030 19 R CB 0.250 30.541 30.300 -0.015 0.000 0.932 19 R HN 0.088 nan 8.270 nan 0.000 0.477 20 S N 0.553 116.236 115.700 -0.029 0.000 2.593 20 S HA 0.140 4.610 4.470 -0.000 0.000 0.236 20 S C 0.686 175.297 174.600 0.019 0.000 0.991 20 S CA -0.245 57.947 58.200 -0.014 0.000 0.963 20 S CB 0.230 63.420 63.200 -0.017 0.000 0.865 20 S HN 0.241 nan 8.310 nan 0.000 0.488 21 V N 0.232 120.149 119.914 0.004 0.000 2.720 21 V HA 0.450 4.570 4.120 -0.000 0.000 0.307 21 V C -0.205 175.915 176.094 0.043 0.000 1.071 21 V CA -0.132 62.203 62.300 0.059 0.000 1.199 21 V CB 0.080 31.820 31.823 -0.138 0.000 0.900 21 V HN 0.226 nan 8.190 nan 0.000 0.494 22 K N 5.898 126.382 120.400 0.140 0.000 2.426 22 K HA 0.653 4.973 4.320 -0.000 0.000 0.254 22 K C -2.377 174.321 176.600 0.163 0.000 0.936 22 K CA -1.724 54.626 56.287 0.104 0.000 0.801 22 K CB 1.693 34.243 32.500 0.084 0.000 1.139 22 K HN 0.815 nan 8.250 nan 0.000 0.424 23 P HA 0.108 nan 4.420 nan 0.000 0.272 23 P C -0.673 176.624 177.300 -0.004 0.000 1.230 23 P CA -0.447 62.635 63.100 -0.029 0.000 0.788 23 P CB 0.525 32.099 31.700 -0.210 0.000 0.949 24 T N 0.867 115.397 114.554 -0.040 0.000 2.940 24 T HA 0.339 4.689 4.350 -0.000 0.000 0.309 24 T C 0.420 175.063 174.700 -0.097 0.000 1.056 24 T CA 0.117 62.171 62.100 -0.075 0.000 1.137 24 T CB 0.166 69.005 68.868 -0.048 0.000 0.976 24 T HN 0.572 nan 8.240 nan 0.000 0.547 25 A N 2.791 125.477 122.820 -0.224 0.000 2.309 25 A HA 0.463 4.783 4.320 -0.000 0.000 0.298 25 A C 1.337 178.874 177.584 -0.078 0.000 1.165 25 A CA -0.803 51.101 52.037 -0.222 0.000 0.821 25 A CB 0.485 19.179 19.000 -0.511 0.000 1.102 25 A HN 0.979 nan 8.150 nan 0.000 0.500 26 R N 1.259 121.755 120.500 -0.006 0.000 2.265 26 R HA 0.011 4.351 4.340 -0.000 0.000 0.194 26 R C -0.171 176.134 176.300 0.007 0.000 0.931 26 R CA 1.219 57.318 56.100 -0.003 0.000 1.032 26 R CB 0.103 30.407 30.300 0.007 0.000 0.980 26 R HN 0.703 nan 8.270 nan 0.000 0.497 27 N N 0.237 118.952 118.700 0.025 0.000 2.305 27 N HA 0.050 4.790 4.740 -0.000 0.000 0.248 27 N C -0.619 174.972 175.510 0.136 0.000 1.290 27 N CA -0.519 52.574 53.050 0.072 0.000 0.873 27 N CB 0.201 38.724 38.487 0.059 0.000 1.261 27 N HN 0.048 nan 8.380 nan 0.000 0.504 28 M N 1.687 121.323 119.600 0.060 0.000 2.194 28 M HA 0.309 4.789 4.480 -0.000 0.000 0.347 28 M C -0.859 175.476 176.300 0.058 0.000 1.439 28 M CA -0.209 55.126 55.300 0.058 0.000 1.131 28 M CB 0.227 32.787 32.600 -0.068 0.000 1.733 28 M HN 0.125 nan 8.290 nan 0.000 0.467 29 L N 4.377 125.652 121.223 0.087 0.000 2.350 29 L HA 0.312 4.652 4.340 -0.000 0.000 0.275 29 L C 0.461 177.379 176.870 0.080 0.000 1.099 29 L CA -0.433 54.447 54.840 0.066 0.000 0.808 29 L CB 1.040 43.143 42.059 0.074 0.000 1.149 29 L HN 0.643 nan 8.230 nan 0.000 0.442 30 Q N 2.902 122.736 119.800 0.057 0.000 2.337 30 Q HA 0.213 4.553 4.340 -0.000 0.000 0.270 30 Q C -0.725 175.341 176.000 0.111 0.000 1.002 30 Q CA -0.023 55.822 55.803 0.071 0.000 0.888 30 Q CB 0.865 29.629 28.738 0.043 0.000 1.222 30 Q HN 0.529 nan 8.270 nan 0.000 0.400 31 M N 3.787 123.459 119.600 0.119 0.000 2.342 31 M HA 0.365 4.845 4.480 -0.000 0.000 0.332 31 M C -0.393 175.967 176.300 0.100 0.000 1.166 31 M CA -0.209 55.163 55.300 0.119 0.000 1.086 31 M CB 1.394 34.048 32.600 0.090 0.000 1.541 31 M HN 0.576 nan 8.290 nan 0.000 0.462 32 K N 0.964 121.420 120.400 0.093 0.000 2.512 32 K HA 0.345 4.665 4.320 -0.000 0.000 0.263 32 K C -1.409 175.241 176.600 0.083 0.000 0.966 32 K CA -0.903 55.444 56.287 0.101 0.000 0.851 32 K CB 1.811 34.377 32.500 0.109 0.000 1.395 32 K HN 0.748 nan 8.250 nan 0.000 0.440 33 W N 2.656 123.902 121.300 -0.090 0.000 2.148 33 W HA 0.103 4.763 4.660 -0.000 0.000 0.347 33 W C -0.707 175.752 176.519 -0.100 0.000 1.288 33 W CA 0.588 57.857 57.345 -0.126 0.000 1.252 33 W CB 0.971 30.345 29.460 -0.143 0.000 1.156 33 W HN 0.710 nan 8.180 nan 0.000 0.580 34 N N 2.041 120.405 118.700 -0.561 0.000 2.454 34 N HA 0.070 4.810 4.740 -0.000 0.000 0.291 34 N C 0.056 175.321 175.510 -0.409 0.000 1.079 34 N CA -0.206 52.642 53.050 -0.337 0.000 0.893 34 N CB 1.937 40.241 38.487 -0.304 0.000 1.512 34 N HN 0.264 nan 8.380 nan 0.000 0.497 35 S N 2.916 118.558 115.700 -0.097 0.000 2.371 35 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 35 S C 1.705 176.282 174.600 -0.039 0.000 1.029 35 S CA 0.815 59.028 58.200 0.021 0.000 0.978 35 S CB 0.066 63.328 63.200 0.102 0.000 0.833 35 S HN 0.557 nan 8.310 nan 0.000 0.466 36 R N 1.948 122.410 120.500 -0.063 0.000 2.096 36 R HA -0.059 4.281 4.340 -0.000 0.000 0.240 36 R C 2.521 178.758 176.300 -0.105 0.000 1.139 36 R CA 1.611 57.672 56.100 -0.066 0.000 0.952 36 R CB -0.990 29.269 30.300 -0.068 0.000 0.854 36 R HN 0.450 nan 8.270 nan 0.000 0.436 37 A N 0.442 123.147 122.820 -0.193 0.000 1.851 37 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 37 A C 2.358 179.805 177.584 -0.228 0.000 1.195 37 A CA 1.952 53.843 52.037 -0.244 0.000 0.622 37 A CB -1.207 17.569 19.000 -0.373 0.000 0.831 37 A HN 0.416 nan 8.150 nan 0.000 0.444 38 A N -0.891 121.736 122.820 -0.321 0.000 1.948 38 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 38 A C 2.130 179.736 177.584 0.038 0.000 1.177 38 A CA 1.930 53.872 52.037 -0.158 0.000 0.636 38 A CB -0.628 18.348 19.000 -0.040 0.000 0.815 38 A HN 0.697 nan 8.150 nan 0.000 0.449 39 Q N -0.670 119.149 119.800 0.031 0.000 2.119 39 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 39 Q C 1.835 177.873 176.000 0.063 0.000 0.972 39 Q CA 1.204 57.047 55.803 0.066 0.000 0.847 39 Q CB -0.187 28.582 28.738 0.052 0.000 0.903 39 Q HN 0.637 nan 8.270 nan 0.000 0.433 40 N N 0.664 119.382 118.700 0.030 0.000 2.166 40 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 40 N C 1.625 177.204 175.510 0.115 0.000 1.019 40 N CA 1.389 54.469 53.050 0.050 0.000 0.856 40 N CB -0.215 38.270 38.487 -0.004 0.000 0.993 40 N HN 0.231 nan 8.380 nan 0.000 0.426 41 A N 2.082 124.964 122.820 0.103 0.000 1.898 41 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 41 A C 2.163 179.888 177.584 0.236 0.000 1.181 41 A CA 1.427 53.577 52.037 0.188 0.000 0.620 41 A CB -0.456 18.627 19.000 0.139 0.000 0.819 41 A HN 0.249 nan 8.150 nan 0.000 0.442 42 K N 0.325 120.837 120.400 0.186 0.000 2.044 42 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 42 K C 2.001 178.687 176.600 0.144 0.000 1.049 42 K CA 1.917 58.304 56.287 0.166 0.000 0.927 42 K CB -0.471 32.117 32.500 0.148 0.000 0.713 42 K HN 0.466 nan 8.250 nan 0.000 0.443 43 R N -0.495 120.097 120.500 0.153 0.000 2.073 43 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 43 R C 2.329 178.747 176.300 0.197 0.000 1.134 43 R CA 1.853 58.042 56.100 0.149 0.000 0.952 43 R CB -0.504 29.886 30.300 0.149 0.000 0.850 43 R HN 0.507 nan 8.270 nan 0.000 0.433 44 W N 1.039 122.378 121.300 0.064 0.000 2.379 44 W HA -0.173 4.487 4.660 -0.000 0.000 0.307 44 W C 1.980 178.552 176.519 0.088 0.000 1.200 44 W CA 1.299 58.689 57.345 0.075 0.000 1.297 44 W CB -0.138 29.376 29.460 0.089 0.000 1.140 44 W HN 0.158 nan 8.180 nan 0.000 0.507 45 A N 1.317 124.200 122.820 0.105 0.000 1.917 45 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 45 A C 1.625 179.139 177.584 -0.116 0.000 1.182 45 A CA 2.123 54.162 52.037 0.003 0.000 0.633 45 A CB -1.219 17.856 19.000 0.125 0.000 0.819 45 A HN 0.389 nan 8.150 nan 0.000 0.448 46 N N -0.293 118.362 118.700 -0.075 0.000 2.453 46 N HA -0.075 4.665 4.740 -0.000 0.000 0.183 46 N C 1.525 176.946 175.510 -0.149 0.000 1.041 46 N CA 0.755 53.752 53.050 -0.089 0.000 0.900 46 N CB -0.371 38.096 38.487 -0.033 0.000 0.961 46 N HN 0.559 nan 8.380 nan 0.000 0.443 47 R N -0.155 120.195 120.500 -0.249 0.000 2.280 47 R HA 0.096 4.436 4.340 -0.000 0.000 0.207 47 R C 0.346 176.457 176.300 -0.315 0.000 1.043 47 R CA 0.151 56.066 56.100 -0.310 0.000 1.006 47 R CB -0.334 29.678 30.300 -0.481 0.000 0.885 47 R HN 0.054 nan 8.270 nan 0.000 0.467 48 c N 1.435 119.852 118.600 -0.305 0.000 4.350 48 c HA -0.114 4.456 4.570 -0.000 0.000 0.302 48 c C -0.057 173.924 174.090 -0.183 0.000 1.390 48 c CA 0.684 56.886 56.329 -0.211 0.000 2.016 48 c CB -2.579 39.835 42.510 -0.159 0.000 1.271 48 c HN 0.431 nan 8.230 nan 0.000 0.760 49 T N 0.862 115.257 114.554 -0.265 0.000 2.847 49 T HA 0.431 4.781 4.350 -0.000 0.000 0.291 49 T C -0.455 174.259 174.700 0.024 0.000 0.998 49 T CA -0.228 61.783 62.100 -0.149 0.000 0.967 49 T CB 0.913 69.623 68.868 -0.263 0.000 0.954 49 T HN 0.190 nan 8.240 nan 0.000 0.441 50 F N 4.618 124.554 119.950 -0.023 0.000 2.509 50 F HA 0.618 5.145 4.527 -0.000 0.000 0.350 50 F C 0.248 176.115 175.800 0.110 0.000 1.220 50 F CA -0.935 57.095 58.000 0.050 0.000 1.151 50 F CB -1.072 37.940 39.000 0.019 0.000 1.379 50 F HN 0.778 nan 8.300 nan 0.000 0.610 51 A N 3.985 126.789 122.820 -0.027 0.000 2.540 51 A HA 0.408 4.728 4.320 -0.000 0.000 0.291 51 A C -1.404 176.264 177.584 0.141 0.000 1.083 51 A CA -0.836 51.164 52.037 -0.062 0.000 0.650 51 A CB 0.829 19.907 19.000 0.131 0.000 1.292 51 A HN 0.513 nan 8.150 nan 0.000 0.435 52 H N 1.175 120.272 119.070 0.045 0.000 2.562 52 H HA 0.449 5.005 4.556 -0.000 0.000 0.352 52 H C 0.862 175.828 175.328 -0.603 0.000 1.125 52 H CA 0.865 56.821 56.048 -0.153 0.000 1.379 52 H CB 1.379 31.037 29.762 -0.172 0.000 1.464 52 H HN 0.803 nan 8.280 nan 0.000 0.563 53 S N 3.258 118.272 115.700 -1.144 0.000 2.576 53 S HA 0.179 4.649 4.470 -0.000 0.000 0.276 53 S C -2.580 171.613 174.600 -0.678 0.000 1.339 53 S CA -1.386 55.825 58.200 -1.648 0.000 1.039 53 S CB 0.673 63.052 63.200 -1.368 0.000 0.902 53 S HN 0.334 nan 8.310 nan 0.000 0.516 54 P HA 0.147 nan 4.420 nan 0.000 0.264 54 P C -1.891 175.270 177.300 -0.233 0.000 1.183 54 P CA -1.052 61.894 63.100 -0.257 0.000 0.763 54 P CB -0.119 31.485 31.700 -0.159 0.000 0.807 55 P HA -0.236 nan 4.420 nan 0.000 0.217 55 P C 0.999 178.219 177.300 -0.134 0.000 1.148 55 P CA 1.598 64.597 63.100 -0.170 0.000 0.828 55 P CB -0.406 31.203 31.700 -0.150 0.000 0.783 56 N N -0.157 118.478 118.700 -0.109 0.000 2.364 56 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 56 N C 1.106 176.572 175.510 -0.073 0.000 1.022 56 N CA 1.309 54.311 53.050 -0.080 0.000 0.883 56 N CB -1.031 37.421 38.487 -0.059 0.000 0.965 56 N HN 0.140 nan 8.380 nan 0.000 0.438 57 K N 0.006 120.350 120.400 -0.093 0.000 2.417 57 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 57 K C 0.075 176.630 176.600 -0.075 0.000 1.023 57 K CA 0.063 56.310 56.287 -0.066 0.000 1.122 57 K CB 0.254 32.721 32.500 -0.054 0.000 0.850 57 K HN 0.529 nan 8.250 nan 0.000 0.521 58 R N 0.627 121.065 120.500 -0.104 0.000 2.718 58 R HA 0.107 4.447 4.340 -0.000 0.000 0.307 58 R C -0.503 175.734 176.300 -0.106 0.000 1.244 58 R CA -0.356 55.682 56.100 -0.104 0.000 1.348 58 R CB -0.017 30.206 30.300 -0.127 0.000 1.304 58 R HN -0.135 nan 8.270 nan 0.000 0.663 59 T N -1.919 112.582 114.554 -0.088 0.000 2.867 59 T HA 0.483 4.833 4.350 -0.000 0.000 0.282 59 T C 0.016 174.666 174.700 -0.083 0.000 1.000 59 T CA -0.707 61.340 62.100 -0.087 0.000 1.042 59 T CB 2.153 70.978 68.868 -0.073 0.000 0.973 59 T HN 0.027 nan 8.240 nan 0.000 0.465 60 V N 4.083 123.941 119.914 -0.093 0.000 2.266 60 V HA 0.583 4.703 4.120 -0.000 0.000 0.271 60 V C 1.437 177.488 176.094 -0.072 0.000 1.032 60 V CA 0.344 62.590 62.300 -0.090 0.000 0.806 60 V CB -0.213 31.537 31.823 -0.122 0.000 1.052 60 V HN 1.443 nan 8.190 nan 0.000 0.449 61 G N 5.808 114.575 108.800 -0.054 0.000 2.698 61 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.337 61 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.337 61 G C 1.074 175.946 174.900 -0.047 0.000 1.196 61 G CA 1.198 46.272 45.100 -0.043 0.000 0.965 61 G HN 0.864 nan 8.290 nan 0.000 0.550 62 K N 0.770 121.143 120.400 -0.044 0.000 2.288 62 K HA 0.383 4.703 4.320 -0.000 0.000 0.201 62 K C 1.213 177.779 176.600 -0.057 0.000 1.048 62 K CA 0.866 57.126 56.287 -0.045 0.000 0.956 62 K CB -0.074 32.407 32.500 -0.032 0.000 0.746 62 K HN 0.482 nan 8.250 nan 0.000 0.461 63 L N 1.544 122.725 121.223 -0.070 0.000 2.334 63 L HA 0.404 4.744 4.340 -0.000 0.000 0.275 63 L C 0.213 177.024 176.870 -0.099 0.000 1.036 63 L CA -1.252 53.536 54.840 -0.087 0.000 0.807 63 L CB 1.455 43.447 42.059 -0.112 0.000 1.231 63 L HN 0.085 nan 8.230 nan 0.000 0.438 64 R N 0.971 121.408 120.500 -0.104 0.000 2.410 64 R HA 0.487 4.827 4.340 -0.000 0.000 0.288 64 R C -1.360 174.858 176.300 -0.137 0.000 1.051 64 R CA -0.386 55.643 56.100 -0.119 0.000 1.021 64 R CB 1.115 31.341 30.300 -0.122 0.000 1.032 64 R HN 0.692 nan 8.270 nan 0.000 0.481 65 c N 2.626 121.140 118.600 -0.142 0.000 2.411 65 c HA 0.588 5.158 4.570 -0.000 0.000 0.330 65 c C 1.028 175.032 174.090 -0.143 0.000 1.224 65 c CA -0.705 55.540 56.329 -0.140 0.000 1.770 65 c CB 1.161 43.588 42.510 -0.137 0.000 2.297 65 c HN 0.981 nan 8.230 nan 0.000 0.507 66 G N 0.771 109.493 108.800 -0.129 0.000 2.535 66 G HA2 0.566 4.526 3.960 -0.000 0.000 0.282 66 G HA3 0.566 4.526 3.960 -0.000 0.000 0.282 66 G C -1.055 173.823 174.900 -0.037 0.000 1.350 66 G CA -0.032 44.967 45.100 -0.170 0.000 1.039 66 G HN 0.829 nan 8.290 nan 0.000 0.509 67 E N -1.099 119.067 120.200 -0.057 0.000 2.354 67 E HA 0.260 4.610 4.350 -0.000 0.000 0.283 67 E C -1.605 175.082 176.600 0.145 0.000 0.938 67 E CA -0.772 55.695 56.400 0.111 0.000 0.777 67 E CB 1.346 31.104 29.700 0.097 0.000 1.222 67 E HN 0.340 nan 8.360 nan 0.000 0.423 68 N N 3.297 122.076 118.700 0.130 0.000 2.321 68 N HA 0.534 5.274 4.740 -0.000 0.000 0.299 68 N C -0.852 174.682 175.510 0.040 0.000 1.048 68 N CA -0.439 52.476 53.050 -0.225 0.000 0.836 68 N CB 1.481 39.149 38.487 -1.364 0.000 1.269 68 N HN 0.478 nan 8.380 nan 0.000 0.486 69 I N -1.620 119.102 120.570 0.254 0.000 2.608 69 I HA 0.711 4.881 4.170 -0.000 0.000 0.295 69 I C -1.262 175.420 176.117 0.943 0.000 1.049 69 I CA -0.987 60.693 61.300 0.634 0.000 1.063 69 I CB 2.121 40.370 38.000 0.415 0.000 1.248 69 I HN 0.261 nan 8.210 nan 0.000 0.424 70 F N 6.209 126.612 119.950 0.755 0.000 2.581 70 F HA 0.712 5.239 4.527 -0.000 0.000 0.311 70 F C -1.261 174.656 175.800 0.196 0.000 1.113 70 F CA -0.710 57.543 58.000 0.421 0.000 0.935 70 F CB 2.315 41.396 39.000 0.135 0.000 1.232 70 F HN 0.655 nan 8.300 nan 0.000 0.445 71 M N 5.560 124.666 119.600 -0.823 0.000 2.393 71 M HA 0.673 5.153 4.480 -0.000 0.000 0.299 71 M C -1.557 174.267 176.300 -0.793 0.000 1.103 71 M CA -0.192 54.685 55.300 -0.705 0.000 0.910 71 M CB 1.834 33.815 32.600 -1.032 0.000 1.659 71 M HN 0.728 nan 8.290 nan 0.000 0.445 72 S N 1.274 116.820 115.700 -0.258 0.000 2.588 72 S HA 0.489 4.959 4.470 -0.000 0.000 0.275 72 S C 0.162 174.837 174.600 0.126 0.000 1.130 72 S CA -0.236 57.926 58.200 -0.063 0.000 0.855 72 S CB 1.600 64.946 63.200 0.243 0.000 1.116 72 S HN 0.773 nan 8.310 nan 0.000 0.472 73 S N -0.160 115.602 115.700 0.103 0.000 2.528 73 S HA 0.160 4.630 4.470 -0.000 0.000 0.219 73 S C 0.313 175.020 174.600 0.178 0.000 0.985 73 S CA -0.117 58.160 58.200 0.130 0.000 0.914 73 S CB -0.343 62.885 63.200 0.047 0.000 0.776 73 S HN 0.681 nan 8.310 nan 0.000 0.526 74 Q N 1.540 121.365 119.800 0.041 0.000 2.399 74 Q HA 0.546 4.886 4.340 -0.000 0.000 0.276 74 Q C -3.054 172.590 176.000 -0.593 0.000 1.098 74 Q CA -2.494 53.147 55.803 -0.272 0.000 0.827 74 Q CB 1.629 30.143 28.738 -0.373 0.000 1.386 74 Q HN 0.147 nan 8.270 nan 0.000 0.443 75 P HA 0.374 nan 4.420 nan 0.000 0.278 75 P C -1.040 175.877 177.300 -0.638 0.000 1.238 75 P CA -0.142 62.461 63.100 -0.829 0.000 0.794 75 P CB 0.549 31.715 31.700 -0.890 0.000 0.955 76 F N 1.915 121.725 119.950 -0.234 0.000 2.577 76 F HA 0.452 4.979 4.527 -0.000 0.000 0.318 76 F C -1.772 173.802 175.800 -0.377 0.000 1.065 76 F CA -2.159 55.646 58.000 -0.325 0.000 0.929 76 F CB 1.507 40.248 39.000 -0.432 0.000 1.237 76 F HN 0.198 nan 8.300 nan 0.000 0.468 77 P HA -0.005 nan 4.420 nan 0.000 0.275 77 P C 0.430 177.641 177.300 -0.148 0.000 1.228 77 P CA -0.133 62.925 63.100 -0.070 0.000 0.786 77 P CB 0.756 32.460 31.700 0.006 0.000 0.927 78 W N 1.673 122.950 121.300 -0.040 0.000 2.290 78 W HA -0.277 4.383 4.660 -0.000 0.000 0.311 78 W C 2.657 179.086 176.519 -0.150 0.000 1.238 78 W CA 2.145 59.450 57.345 -0.066 0.000 1.255 78 W CB -0.898 28.634 29.460 0.120 0.000 1.145 78 W HN 0.425 nan 8.180 nan 0.000 0.506 79 S N -0.902 114.884 115.700 0.143 0.000 2.423 79 S HA -0.037 4.433 4.470 -0.000 0.000 0.231 79 S C 1.973 176.503 174.600 -0.118 0.000 1.014 79 S CA 1.082 59.299 58.200 0.028 0.000 0.965 79 S CB -1.121 62.099 63.200 0.033 0.000 0.785 79 S HN 0.287 nan 8.310 nan 0.000 0.495 80 G N 1.569 110.258 108.800 -0.185 0.000 2.408 80 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 80 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 80 G C 1.397 175.920 174.900 -0.629 0.000 1.150 80 G CA 0.928 45.831 45.100 -0.330 0.000 0.776 80 G HN 0.467 nan 8.290 nan 0.000 0.542 81 V N 0.648 120.073 119.914 -0.815 0.000 2.307 81 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 81 V C 3.028 178.431 176.094 -1.150 0.000 1.045 81 V CA 1.542 63.017 62.300 -1.376 0.000 1.024 81 V CB -0.420 30.518 31.823 -1.476 0.000 0.651 81 V HN 0.247 nan 8.190 nan 0.000 0.449 82 V N -0.348 119.239 119.914 -0.546 0.000 2.427 82 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 82 V C 2.426 178.475 176.094 -0.074 0.000 1.051 82 V CA 2.009 64.214 62.300 -0.159 0.000 1.048 82 V CB -0.722 31.081 31.823 -0.033 0.000 0.666 82 V HN 0.533 nan 8.190 nan 0.000 0.456 83 Q N 0.735 120.437 119.800 -0.164 0.000 2.124 83 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 83 Q C 2.122 178.111 176.000 -0.019 0.000 0.977 83 Q CA 2.034 57.800 55.803 -0.062 0.000 0.850 83 Q CB -0.516 28.153 28.738 -0.115 0.000 0.901 83 Q HN 0.610 nan 8.270 nan 0.000 0.429 84 A N -0.841 121.831 122.820 -0.248 0.000 1.929 84 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 84 A C 1.675 179.296 177.584 0.061 0.000 1.176 84 A CA 1.120 53.037 52.037 -0.200 0.000 0.628 84 A CB -0.950 17.756 19.000 -0.489 0.000 0.816 84 A HN 0.557 nan 8.150 nan 0.000 0.444 85 W N -1.052 120.265 121.300 0.030 0.000 2.354 85 W HA -0.173 4.487 4.660 -0.000 0.000 0.315 85 W C 2.210 178.868 176.519 0.232 0.000 1.206 85 W CA 1.052 58.490 57.345 0.155 0.000 1.290 85 W CB -1.602 27.965 29.460 0.178 0.000 1.152 85 W HN 0.574 nan 8.180 nan 0.000 0.489 86 Y N 1.925 122.437 120.300 0.354 0.000 2.256 86 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 86 Y C 1.734 177.783 175.900 0.249 0.000 1.155 86 Y CA 2.123 60.426 58.100 0.338 0.000 1.203 86 Y CB -0.449 38.136 38.460 0.209 0.000 0.980 86 Y HN -0.177 nan 8.280 nan 0.000 0.530 87 D N 0.115 120.667 120.400 0.254 0.000 2.371 87 D HA -0.108 4.532 4.640 -0.000 0.000 0.221 87 D C 1.574 177.901 176.300 0.046 0.000 0.986 87 D CA 0.761 54.837 54.000 0.126 0.000 0.899 87 D CB -0.202 40.670 40.800 0.120 0.000 0.902 87 D HN 0.572 nan 8.370 nan 0.000 0.530 88 E N 0.443 120.700 120.200 0.094 0.000 2.331 88 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 88 E C 1.960 178.496 176.600 -0.107 0.000 1.008 88 E CA 0.080 56.526 56.400 0.077 0.000 0.843 88 E CB -0.030 29.794 29.700 0.207 0.000 0.761 88 E HN 0.365 nan 8.360 nan 0.000 0.507 89 I N 1.170 121.488 120.570 -0.419 0.000 2.657 89 I HA -0.276 3.894 4.170 -0.000 0.000 0.261 89 I C 1.491 177.465 176.117 -0.239 0.000 1.212 89 I CA 1.113 61.974 61.300 -0.730 0.000 1.453 89 I CB 0.056 37.357 38.000 -1.166 0.000 1.092 89 I HN 0.030 nan 8.210 nan 0.000 0.452 90 K N 0.515 120.852 120.400 -0.104 0.000 2.365 90 K HA -0.078 4.242 4.320 -0.000 0.000 0.199 90 K C 0.470 177.074 176.600 0.007 0.000 1.045 90 K CA 1.022 57.296 56.287 -0.021 0.000 0.962 90 K CB -0.124 32.382 32.500 0.009 0.000 0.759 90 K HN 0.440 nan 8.250 nan 0.000 0.469 91 N N -0.041 118.672 118.700 0.022 0.000 2.467 91 N HA 0.140 4.880 4.740 -0.000 0.000 0.278 91 N C -1.420 174.143 175.510 0.089 0.000 1.306 91 N CA -0.327 52.751 53.050 0.046 0.000 0.905 91 N CB 0.425 38.946 38.487 0.056 0.000 1.236 91 N HN -0.021 nan 8.380 nan 0.000 0.509 92 F N 0.546 120.430 119.950 -0.110 0.000 2.569 92 F HA 0.580 5.107 4.527 -0.000 0.000 0.312 92 F C -1.340 174.418 175.800 -0.071 0.000 1.109 92 F CA -0.880 57.057 58.000 -0.105 0.000 0.919 92 F CB 1.353 40.220 39.000 -0.221 0.000 1.211 92 F HN -0.286 nan 8.300 nan 0.000 0.446 93 V N 6.377 125.919 119.914 -0.620 0.000 2.483 93 V HA 0.184 4.304 4.120 -0.000 0.000 0.297 93 V C -0.901 174.839 176.094 -0.589 0.000 1.027 93 V CA -0.988 61.103 62.300 -0.348 0.000 0.855 93 V CB 1.362 33.065 31.823 -0.199 0.000 0.995 93 V HN 0.718 nan 8.190 nan 0.000 0.424 94 Y N 4.158 124.362 120.300 -0.159 0.000 2.895 94 Y HA 0.286 4.836 4.550 -0.000 0.000 0.334 94 Y C 1.454 177.264 175.900 -0.149 0.000 1.261 94 Y CA 2.056 60.149 58.100 -0.012 0.000 1.560 94 Y CB 0.520 39.054 38.460 0.124 0.000 1.253 94 Y HN 1.031 nan 8.280 nan 0.000 0.582 95 G N 4.460 112.779 108.800 -0.802 0.000 2.245 95 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 95 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 95 G C 0.813 175.515 174.900 -0.330 0.000 0.985 95 G CA 0.714 45.508 45.100 -0.510 0.000 0.625 95 G HN 0.684 nan 8.290 nan 0.000 0.536 96 I N -0.185 120.156 120.570 -0.381 0.000 3.136 96 I HA 0.463 4.633 4.170 -0.000 0.000 0.262 96 I C 1.923 177.828 176.117 -0.354 0.000 1.132 96 I CA 1.256 62.374 61.300 -0.303 0.000 1.450 96 I CB 0.230 38.078 38.000 -0.253 0.000 1.315 96 I HN 0.947 nan 8.210 nan 0.000 0.460 97 G N 0.973 109.391 108.800 -0.638 0.000 2.501 97 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.213 97 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.213 97 G C -0.177 174.466 174.900 -0.427 0.000 1.158 97 G CA -0.325 44.432 45.100 -0.572 0.000 1.079 97 G HN 0.566 nan 8.290 nan 0.000 0.586 98 A N 0.325 123.085 122.820 -0.101 0.000 2.548 98 A HA 0.571 4.891 4.320 -0.000 0.000 0.247 98 A C 0.422 177.964 177.584 -0.070 0.000 1.067 98 A CA 2.036 54.061 52.037 -0.020 0.000 0.757 98 A CB 0.123 19.139 19.000 0.027 0.000 0.996 98 A HN 1.893 nan 8.150 nan 0.000 0.504 99 K N 4.212 124.583 120.400 -0.049 0.000 2.729 99 K HA 0.404 4.724 4.320 -0.000 0.000 0.269 99 K C -3.138 173.452 176.600 -0.017 0.000 1.065 99 K CA -1.324 54.931 56.287 -0.052 0.000 1.000 99 K CB 1.658 34.101 32.500 -0.095 0.000 1.283 99 K HN 0.384 nan 8.250 nan 0.000 0.491 100 P HA 0.111 nan 4.420 nan 0.000 0.269 100 P C -2.059 175.238 177.300 -0.006 0.000 1.215 100 P CA -1.157 61.938 63.100 -0.008 0.000 0.780 100 P CB 0.446 32.148 31.700 0.002 0.000 0.898 101 P HA -0.142 nan 4.420 nan 0.000 0.219 101 P C 1.444 178.745 177.300 0.002 0.000 1.146 101 P CA 1.717 64.809 63.100 -0.013 0.000 0.808 101 P CB -0.510 31.179 31.700 -0.018 0.000 0.779 102 G N -0.486 108.319 108.800 0.009 0.000 2.813 102 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.209 102 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.209 102 G C 0.475 175.393 174.900 0.031 0.000 1.150 102 G CA -0.040 45.071 45.100 0.017 0.000 0.785 102 G HN 0.254 nan 8.290 nan 0.000 0.535 103 S N -0.104 115.617 115.700 0.036 0.000 2.568 103 S HA 0.278 4.748 4.470 -0.000 0.000 0.282 103 S C 0.121 174.762 174.600 0.067 0.000 1.338 103 S CA -0.507 57.726 58.200 0.056 0.000 1.045 103 S CB 2.125 65.361 63.200 0.061 0.000 0.873 103 S HN 0.002 nan 8.310 nan 0.000 0.516 104 V N 3.396 123.360 119.914 0.083 0.000 2.432 104 V HA 0.167 4.287 4.120 -0.000 0.000 0.271 104 V C 0.623 176.787 176.094 0.116 0.000 1.046 104 V CA -0.302 62.047 62.300 0.080 0.000 0.945 104 V CB 0.463 32.334 31.823 0.080 0.000 0.992 104 V HN 0.854 nan 8.190 nan 0.000 0.471 105 I N 1.775 122.418 120.570 0.122 0.000 4.154 105 I HA 0.412 4.582 4.170 -0.000 0.000 0.334 105 I C 1.808 178.004 176.117 0.132 0.000 1.371 105 I CA 0.476 61.895 61.300 0.198 0.000 1.110 105 I CB -0.301 37.930 38.000 0.384 0.000 1.085 105 I HN 0.441 nan 8.210 nan 0.000 0.398 106 G N 0.535 109.321 108.800 -0.023 0.000 2.471 106 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.219 106 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.219 106 G C 1.287 176.051 174.900 -0.228 0.000 1.125 106 G CA 0.967 45.976 45.100 -0.151 0.000 0.775 106 G HN 0.557 nan 8.290 nan 0.000 0.548 107 H N -1.816 117.250 119.070 -0.008 0.000 2.363 107 H HA -0.028 4.528 4.556 -0.000 0.000 0.301 107 H C 2.147 177.470 175.328 -0.008 0.000 1.074 107 H CA 1.283 57.272 56.048 -0.097 0.000 1.354 107 H CB -0.193 29.550 29.762 -0.031 0.000 1.397 107 H HN 0.364 nan 8.280 nan 0.000 0.516 108 Y N 2.178 122.533 120.300 0.092 0.000 2.097 108 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 108 Y C 2.686 178.544 175.900 -0.071 0.000 1.152 108 Y CA 2.010 60.090 58.100 -0.034 0.000 1.136 108 Y CB -0.801 37.535 38.460 -0.205 0.000 0.975 108 Y HN 0.269 nan 8.280 nan 0.000 0.498 109 T N -2.045 112.322 114.554 -0.312 0.000 2.915 109 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 109 T C 1.712 176.365 174.700 -0.078 0.000 1.071 109 T CA 1.382 63.315 62.100 -0.278 0.000 1.132 109 T CB -0.428 68.473 68.868 0.055 0.000 0.878 109 T HN 0.395 nan 8.240 nan 0.000 0.479 110 Q N 1.034 120.706 119.800 -0.213 0.000 2.172 110 Q HA 0.087 4.427 4.340 -0.000 0.000 0.200 110 Q C 2.171 177.957 176.000 -0.358 0.000 0.964 110 Q CA 1.042 56.617 55.803 -0.381 0.000 0.855 110 Q CB -0.763 27.573 28.738 -0.671 0.000 0.918 110 Q HN 0.466 nan 8.270 nan 0.000 0.444 111 V N 0.146 119.954 119.914 -0.175 0.000 2.407 111 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 111 V C 1.809 178.020 176.094 0.194 0.000 1.055 111 V CA 1.663 64.057 62.300 0.157 0.000 1.049 111 V CB -0.262 31.722 31.823 0.269 0.000 0.662 111 V HN 0.500 nan 8.190 nan 0.000 0.455 112 V N -4.628 115.292 119.914 0.010 0.000 3.271 112 V HA 0.246 4.366 4.120 -0.000 0.000 0.327 112 V C 0.476 176.687 176.094 0.194 0.000 1.389 112 V CA -0.860 61.491 62.300 0.085 0.000 1.156 112 V CB -0.431 31.377 31.823 -0.024 0.000 1.103 112 V HN 0.568 nan 8.190 nan 0.000 0.453 113 W N 2.921 124.227 121.300 0.010 0.000 2.565 113 W HA 0.131 4.791 4.660 -0.000 0.000 0.325 113 W C 1.523 178.122 176.519 0.134 0.000 1.408 113 W CA 0.061 57.450 57.345 0.074 0.000 1.350 113 W CB 0.547 29.978 29.460 -0.049 0.000 1.426 113 W HN 0.753 nan 8.180 nan 0.000 0.538 114 Y N 4.256 124.394 120.300 -0.270 0.000 2.132 114 Y HA -0.344 4.206 4.550 -0.000 0.000 0.280 114 Y C 1.820 177.737 175.900 0.029 0.000 1.193 114 Y CA 2.421 60.458 58.100 -0.107 0.000 1.157 114 Y CB -0.792 37.570 38.460 -0.163 0.000 0.966 114 Y HN 0.291 nan 8.280 nan 0.000 0.511 115 K N 1.016 120.885 120.400 -0.884 0.000 2.361 115 K HA 0.169 4.488 4.320 -0.000 0.000 0.196 115 K C 0.101 176.719 176.600 0.030 0.000 1.039 115 K CA 0.486 56.431 56.287 -0.570 0.000 1.001 115 K CB -0.143 31.870 32.500 -0.812 0.000 0.795 115 K HN 0.248 nan 8.250 nan 0.000 0.495 116 S N 1.806 117.610 115.700 0.174 0.000 2.498 116 S HA 0.057 4.527 4.470 -0.000 0.000 0.314 116 S C -0.075 174.605 174.600 0.133 0.000 1.141 116 S CA -0.466 57.816 58.200 0.137 0.000 1.087 116 S CB -0.251 63.078 63.200 0.214 0.000 1.178 116 S HN 0.448 nan 8.310 nan 0.000 0.533 117 Y N 1.556 121.866 120.300 0.016 0.000 2.481 117 Y HA 0.575 5.125 4.550 -0.000 0.000 0.247 117 Y C -0.260 175.619 175.900 -0.035 0.000 1.151 117 Y CA -0.724 57.375 58.100 -0.001 0.000 1.238 117 Y CB 0.077 38.531 38.460 -0.011 0.000 1.179 117 Y HN 0.311 nan 8.280 nan 0.000 0.524 118 L N 2.518 123.499 121.223 -0.403 0.000 2.346 118 L HA 0.600 4.940 4.340 -0.000 0.000 0.276 118 L C -0.883 175.770 176.870 -0.361 0.000 1.006 118 L CA -0.949 53.682 54.840 -0.348 0.000 0.817 118 L CB 2.685 44.471 42.059 -0.455 0.000 1.272 118 L HN 0.200 nan 8.230 nan 0.000 0.421 119 I N 1.028 121.333 120.570 -0.442 0.000 2.769 119 I HA 0.819 4.989 4.170 -0.000 0.000 0.298 119 I C -0.806 174.747 176.117 -0.940 0.000 1.128 119 I CA -0.268 60.630 61.300 -0.670 0.000 1.031 119 I CB 2.415 40.014 38.000 -0.669 0.000 1.235 119 I HN 0.659 nan 8.210 nan 0.000 0.423 120 G N 5.811 114.022 108.800 -0.983 0.000 2.734 120 G HA2 0.604 4.564 3.960 -0.000 0.000 0.293 120 G HA3 0.604 4.564 3.960 -0.000 0.000 0.293 120 G C -1.791 172.698 174.900 -0.685 0.000 1.422 120 G CA -0.309 44.037 45.100 -1.256 0.000 1.177 120 G HN 0.727 nan 8.290 nan 0.000 0.565 121 c N 0.559 118.860 118.600 -0.498 0.000 2.889 121 c HA 1.022 5.592 4.570 -0.000 0.000 0.307 121 c C 0.314 174.609 174.090 0.342 0.000 1.251 121 c CA -0.414 55.928 56.329 0.022 0.000 1.593 121 c CB 1.338 43.772 42.510 -0.126 0.000 2.104 121 c HN 1.310 nan 8.230 nan 0.000 0.476 122 A N 1.151 124.247 122.820 0.459 0.000 2.549 122 A HA 0.923 5.243 4.320 -0.000 0.000 0.297 122 A C -0.538 177.393 177.584 0.579 0.000 1.061 122 A CA -0.192 52.130 52.037 0.475 0.000 0.690 122 A CB 1.426 20.607 19.000 0.302 0.000 1.287 122 A HN 1.414 nan 8.150 nan 0.000 0.402 123 S N 0.248 116.190 115.700 0.404 0.000 2.607 123 S HA 0.929 5.399 4.470 -0.000 0.000 0.303 123 S C -0.364 174.185 174.600 -0.086 0.000 1.086 123 S CA -0.113 58.095 58.200 0.014 0.000 0.995 123 S CB 1.931 64.962 63.200 -0.282 0.000 1.084 123 S HN 2.326 nan 8.310 nan 0.000 0.507 124 A N 1.388 124.077 122.820 -0.218 0.000 2.408 124 A HA 0.645 4.965 4.320 -0.000 0.000 0.295 124 A C -0.666 176.795 177.584 -0.205 0.000 1.040 124 A CA -0.828 51.117 52.037 -0.153 0.000 0.707 124 A CB 1.202 20.134 19.000 -0.114 0.000 1.235 124 A HN 0.890 nan 8.150 nan 0.000 0.418 125 K N 2.477 122.775 120.400 -0.169 0.000 2.262 125 K HA 0.319 4.639 4.320 -0.000 0.000 0.288 125 K C 0.277 176.673 176.600 -0.340 0.000 1.090 125 K CA -0.462 55.623 56.287 -0.337 0.000 0.918 125 K CB 0.025 32.434 32.500 -0.152 0.000 1.139 125 K HN 0.705 nan 8.250 nan 0.000 0.462 126 c N 2.194 120.554 118.600 -0.400 0.000 2.492 126 c HA 0.041 4.611 4.570 -0.000 0.000 0.279 126 c C 1.020 174.942 174.090 -0.280 0.000 1.335 126 c CA 0.287 56.449 56.329 -0.277 0.000 1.734 126 c CB -0.802 41.570 42.510 -0.231 0.000 2.027 126 c HN 0.935 nan 8.230 nan 0.000 0.496 127 S N -0.954 114.504 115.700 -0.403 0.000 2.727 127 S HA 0.303 4.773 4.470 -0.000 0.000 0.278 127 S C 0.592 174.933 174.600 -0.432 0.000 1.186 127 S CA 0.378 58.391 58.200 -0.312 0.000 0.836 127 S CB 0.757 63.839 63.200 -0.196 0.000 1.186 127 S HN 0.363 nan 8.310 nan 0.000 0.499 128 S N 0.527 116.106 115.700 -0.203 0.000 2.442 128 S HA -0.064 4.406 4.470 -0.000 0.000 0.236 128 S C 1.375 175.980 174.600 0.007 0.000 1.007 128 S CA 1.280 59.446 58.200 -0.057 0.000 0.965 128 S CB -0.854 62.342 63.200 -0.006 0.000 0.773 128 S HN 1.586 nan 8.310 nan 0.000 0.504 129 S N -0.197 115.451 115.700 -0.086 0.000 2.602 129 S HA 0.426 4.896 4.470 -0.000 0.000 0.240 129 S C -0.096 174.465 174.600 -0.065 0.000 0.992 129 S CA -0.736 57.451 58.200 -0.023 0.000 0.971 129 S CB -0.107 63.075 63.200 -0.028 0.000 0.855 129 S HN 0.490 nan 8.310 nan 0.000 0.481 130 K N 0.606 120.867 120.400 -0.232 0.000 2.690 130 K HA 0.352 4.672 4.320 -0.000 0.000 0.264 130 K C -2.264 174.066 176.600 -0.450 0.000 1.040 130 K CA -0.402 55.749 56.287 -0.226 0.000 0.946 130 K CB 0.922 33.306 32.500 -0.194 0.000 1.268 130 K HN 0.251 nan 8.250 nan 0.000 0.473 131 Y N 3.455 123.700 120.300 -0.091 0.000 2.328 131 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 131 Y C -0.615 175.193 175.900 -0.154 0.000 0.960 131 Y CA -0.992 57.023 58.100 -0.141 0.000 1.134 131 Y CB 1.700 40.138 38.460 -0.036 0.000 1.166 131 Y HN 0.415 nan 8.280 nan 0.000 0.464 132 L N 4.829 125.949 121.223 -0.171 0.000 2.333 132 L HA 0.573 4.913 4.340 -0.000 0.000 0.280 132 L C -1.794 174.993 176.870 -0.138 0.000 1.004 132 L CA -0.935 53.876 54.840 -0.048 0.000 0.820 132 L CB 0.508 42.555 42.059 -0.021 0.000 1.247 132 L HN 0.456 nan 8.230 nan 0.000 0.416 133 Y N 3.962 124.425 120.300 0.273 0.000 2.364 133 Y HA 0.697 5.247 4.550 -0.000 0.000 0.340 133 Y C -0.427 175.858 175.900 0.641 0.000 0.975 133 Y CA -0.928 57.382 58.100 0.350 0.000 1.089 133 Y CB 2.093 40.589 38.460 0.059 0.000 1.192 133 Y HN 0.223 nan 8.280 nan 0.000 0.454 134 V N 3.205 123.622 119.914 0.839 0.000 2.482 134 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 134 V C -0.810 175.671 176.094 0.645 0.000 1.026 134 V CA -0.819 61.906 62.300 0.709 0.000 0.856 134 V CB 1.403 33.564 31.823 0.563 0.000 1.001 134 V HN 0.898 nan 8.190 nan 0.000 0.424 135 c N 4.638 123.575 118.600 0.561 0.000 2.382 135 c HA 0.670 5.240 4.570 -0.000 0.000 0.327 135 c C 0.049 174.138 174.090 -0.001 0.000 1.250 135 c CA -0.631 55.815 56.329 0.195 0.000 1.707 135 c CB 1.370 44.018 42.510 0.229 0.000 2.272 135 c HN 0.875 nan 8.230 nan 0.000 0.506 136 Q N 1.368 121.023 119.800 -0.242 0.000 2.342 136 Q HA 0.565 4.905 4.340 -0.000 0.000 0.267 136 Q C -1.780 173.964 176.000 -0.425 0.000 1.038 136 Q CA -0.462 55.237 55.803 -0.173 0.000 0.832 136 Q CB 2.316 30.983 28.738 -0.119 0.000 1.323 136 Q HN 0.678 nan 8.270 nan 0.000 0.448 137 Y N 0.263 120.444 120.300 -0.199 0.000 2.350 137 Y HA 0.462 5.012 4.550 -0.000 0.000 0.338 137 Y C -0.598 175.157 175.900 -0.241 0.000 0.961 137 Y CA -0.849 57.120 58.100 -0.219 0.000 1.100 137 Y CB 1.499 39.853 38.460 -0.177 0.000 1.179 137 Y HN 0.588 nan 8.280 nan 0.000 0.454 138 c N 5.279 123.773 118.600 -0.177 0.000 2.441 138 c HA 0.566 5.135 4.570 -0.000 0.000 0.318 138 c C -2.342 171.520 174.090 -0.380 0.000 1.222 138 c CA -1.850 54.328 56.329 -0.251 0.000 1.474 138 c CB 1.746 44.087 42.510 -0.283 0.000 2.125 138 c HN 0.522 nan 8.230 nan 0.000 0.479 139 P HA 0.298 nan 4.420 nan 0.000 0.274 139 P C -0.312 176.902 177.300 -0.144 0.000 1.256 139 P CA 0.181 63.185 63.100 -0.161 0.000 0.795 139 P CB 0.658 32.303 31.700 -0.093 0.000 1.038 140 A N 1.212 123.925 122.820 -0.178 0.000 2.483 140 A HA 0.470 4.790 4.320 -0.000 0.000 0.238 140 A C 0.992 178.286 177.584 -0.483 0.000 1.070 140 A CA 0.551 52.425 52.037 -0.271 0.000 0.770 140 A CB -0.810 18.033 19.000 -0.262 0.000 1.008 140 A HN 0.656 nan 8.150 nan 0.000 0.497 141 G N -0.226 108.106 108.800 -0.780 0.000 2.606 141 G HA2 0.436 4.396 3.960 -0.000 0.000 0.262 141 G HA3 0.436 4.396 3.960 -0.000 0.000 0.262 141 G C 0.060 174.091 174.900 -1.449 0.000 1.394 141 G CA -0.093 43.929 45.100 -1.796 0.000 1.044 141 G HN 0.994 nan 8.290 nan 0.000 0.553 142 N N -1.878 115.629 118.700 -1.987 0.000 2.741 142 N HA -0.141 4.599 4.740 -0.000 0.000 0.250 142 N C -0.139 175.068 175.510 -0.504 0.000 1.115 142 N CA 0.333 52.841 53.050 -0.904 0.000 0.724 142 N CB -1.236 36.943 38.487 -0.514 0.000 1.090 142 N HN 0.299 nan 8.380 nan 0.000 0.558 143 I N 1.628 121.918 120.570 -0.466 0.000 2.792 143 I HA -0.091 4.079 4.170 -0.000 0.000 0.284 143 I C 1.553 177.702 176.117 0.054 0.000 1.166 143 I CA 0.163 61.422 61.300 -0.069 0.000 1.375 143 I CB -0.075 38.015 38.000 0.150 0.000 1.421 143 I HN 0.138 nan 8.210 nan 0.000 0.544 144 R N 5.286 125.785 120.500 -0.001 0.000 2.694 144 R HA 0.481 4.821 4.340 -0.000 0.000 0.268 144 R C 1.026 177.358 176.300 0.053 0.000 1.061 144 R CA 0.426 56.539 56.100 0.023 0.000 1.133 144 R CB 0.246 30.539 30.300 -0.012 0.000 1.020 144 R HN 0.817 nan 8.270 nan 0.000 0.475 145 G N 0.892 109.720 108.800 0.047 0.000 2.299 145 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.237 145 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.237 145 G C 0.542 175.471 174.900 0.048 0.000 1.027 145 G CA 0.374 45.496 45.100 0.037 0.000 0.619 145 G HN 0.915 nan 8.290 nan 0.000 0.513 146 S N -0.658 115.114 115.700 0.120 0.000 2.730 146 S HA 0.472 4.942 4.470 -0.000 0.000 0.244 146 S C 1.578 176.333 174.600 0.258 0.000 1.022 146 S CA 0.534 58.816 58.200 0.136 0.000 1.014 146 S CB 0.408 63.709 63.200 0.168 0.000 0.963 146 S HN 0.499 nan 8.310 nan 0.000 0.540 147 I N 1.792 122.519 120.570 0.262 0.000 2.493 147 I HA -0.073 4.097 4.170 -0.000 0.000 0.254 147 I C 2.253 178.546 176.117 0.294 0.000 1.160 147 I CA 1.115 62.609 61.300 0.323 0.000 1.445 147 I CB -0.133 37.975 38.000 0.180 0.000 1.086 147 I HN 0.478 nan 8.210 nan 0.000 0.433 148 A N -0.330 122.552 122.820 0.103 0.000 2.238 148 A HA 0.015 4.335 4.320 -0.000 0.000 0.208 148 A C 1.025 178.477 177.584 -0.221 0.000 1.177 148 A CA 1.114 53.120 52.037 -0.051 0.000 0.804 148 A CB -0.544 18.331 19.000 -0.209 0.000 0.823 148 A HN 0.480 nan 8.150 nan 0.000 0.482 149 T N -3.728 110.701 114.554 -0.207 0.000 3.631 149 T HA 0.341 4.691 4.350 -0.000 0.000 0.256 149 T C -2.132 172.353 174.700 -0.358 0.000 1.187 149 T CA -0.796 61.018 62.100 -0.477 0.000 1.667 149 T CB 1.190 69.781 68.868 -0.461 0.000 0.804 149 T HN 0.090 nan 8.240 nan 0.000 0.639 150 P HA 0.013 nan 4.420 nan 0.000 0.226 150 P C -0.099 176.857 177.300 -0.573 0.000 1.153 150 P CA 0.778 63.556 63.100 -0.536 0.000 0.777 150 P CB -0.261 31.408 31.700 -0.051 0.000 0.794 151 Y N -2.648 117.522 120.300 -0.217 0.000 2.609 151 Y HA 0.780 5.330 4.550 -0.000 0.000 0.342 151 Y C -0.272 175.559 175.900 -0.116 0.000 1.058 151 Y CA -2.674 55.285 58.100 -0.234 0.000 1.055 151 Y CB 0.467 38.897 38.460 -0.049 0.000 1.292 151 Y HN -0.452 nan 8.280 nan 0.000 0.476 152 K N 1.878 122.277 120.400 -0.002 0.000 2.276 152 K HA 0.413 4.733 4.320 -0.000 0.000 0.285 152 K C -0.514 176.214 176.600 0.212 0.000 1.062 152 K CA -0.206 56.109 56.287 0.046 0.000 0.918 152 K CB 0.568 33.018 32.500 -0.083 0.000 1.055 152 K HN 0.834 nan 8.250 nan 0.000 0.477 153 S N 2.137 117.942 115.700 0.176 0.000 2.592 153 S HA 0.821 5.291 4.470 -0.000 0.000 0.271 153 S C 0.468 175.088 174.600 0.034 0.000 1.326 153 S CA 0.005 58.243 58.200 0.063 0.000 1.024 153 S CB 1.200 64.278 63.200 -0.203 0.000 0.921 153 S HN 0.917 nan 8.310 nan 0.000 0.527 154 G N 0.551 109.355 108.800 0.008 0.000 2.343 154 G HA2 0.382 4.342 3.960 -0.000 0.000 0.289 154 G HA3 0.382 4.342 3.960 -0.000 0.000 0.289 154 G C -3.629 171.267 174.900 -0.007 0.000 1.295 154 G CA -1.059 44.043 45.100 0.002 0.000 0.869 154 G HN 0.609 nan 8.290 nan 0.000 0.522 155 P HA 0.212 nan 4.420 nan 0.000 0.262 155 P C -2.266 175.025 177.300 -0.014 0.000 1.182 155 P CA -0.443 62.652 63.100 -0.009 0.000 0.761 155 P CB 0.131 31.828 31.700 -0.005 0.000 0.795 156 P HA -0.138 nan 4.420 nan 0.000 0.264 156 P C 0.011 177.299 177.300 -0.019 0.000 1.193 156 P CA 0.295 63.378 63.100 -0.028 0.000 0.763 156 P CB 0.055 31.737 31.700 -0.029 0.000 0.810 157 c N 2.069 120.658 118.600 -0.019 0.000 4.320 157 c HA -0.210 4.360 4.570 -0.000 0.000 0.281 157 c C 2.303 176.391 174.090 -0.002 0.000 1.432 157 c CA 0.861 57.185 56.329 -0.009 0.000 1.884 157 c CB -2.737 39.768 42.510 -0.009 0.000 1.378 157 c HN 0.736 nan 8.230 nan 0.000 0.771 158 A N -0.332 122.486 122.820 -0.003 0.000 2.093 158 A HA -0.201 4.119 4.320 -0.000 0.000 0.222 158 A C 1.515 179.102 177.584 0.005 0.000 1.162 158 A CA 2.371 54.408 52.037 0.001 0.000 0.655 158 A CB -0.237 18.764 19.000 0.001 0.000 0.805 158 A HN 0.732 nan 8.150 nan 0.000 0.461 159 D N -1.530 118.875 120.400 0.008 0.000 2.342 159 D HA 0.166 4.806 4.640 -0.000 0.000 0.221 159 D C 0.338 176.648 176.300 0.016 0.000 1.101 159 D CA 0.714 54.723 54.000 0.015 0.000 0.837 159 D CB -0.050 40.763 40.800 0.021 0.000 0.938 159 D HN 0.584 nan 8.370 nan 0.000 0.508 160 c N -1.203 117.403 118.600 0.009 0.000 3.235 160 c HA 0.332 4.902 4.570 -0.000 0.000 0.198 160 c C -1.667 172.424 174.090 0.002 0.000 1.527 160 c CA -1.231 55.102 56.329 0.005 0.000 1.167 160 c CB 0.593 43.104 42.510 0.003 0.000 1.938 160 c HN -0.087 nan 8.230 nan 0.000 0.593 161 P HA -0.045 nan 4.420 nan 0.000 0.222 161 P C 1.260 178.560 177.300 0.000 0.000 1.147 161 P CA 1.471 64.571 63.100 0.001 0.000 0.790 161 P CB 0.260 31.962 31.700 0.003 0.000 0.780 162 S N -1.245 114.455 115.700 0.001 0.000 2.512 162 S HA 0.326 4.796 4.470 -0.000 0.000 0.216 162 S C 1.559 176.157 174.600 -0.003 0.000 1.006 162 S CA 0.247 58.446 58.200 -0.001 0.000 0.915 162 S CB 0.181 63.382 63.200 0.001 0.000 0.824 162 S HN 0.160 nan 8.310 nan 0.000 0.497 163 A N 0.212 123.030 122.820 -0.005 0.000 2.594 163 A HA 0.354 4.674 4.320 -0.000 0.000 0.287 163 A C 0.411 177.989 177.584 -0.009 0.000 1.227 163 A CA -0.358 51.673 52.037 -0.009 0.000 0.952 163 A CB -0.482 18.509 19.000 -0.015 0.000 1.161 163 A HN 0.447 nan 8.150 nan 0.000 0.524 164 c N 0.948 119.544 118.600 -0.006 0.000 2.464 164 c HA 0.575 5.145 4.570 -0.000 0.000 0.370 164 c C 0.160 174.247 174.090 -0.006 0.000 1.267 164 c CA -0.110 56.215 56.329 -0.006 0.000 1.781 164 c CB -0.671 41.836 42.510 -0.006 0.000 2.431 164 c HN 0.407 nan 8.230 nan 0.000 0.556 165 V N 8.426 128.337 119.914 -0.005 0.000 2.444 165 V HA 0.448 4.568 4.120 -0.000 0.000 0.294 165 V C 0.442 176.535 176.094 -0.002 0.000 1.022 165 V CA -0.051 62.247 62.300 -0.003 0.000 0.850 165 V CB 1.023 32.845 31.823 -0.002 0.000 0.992 165 V HN 1.081 nan 8.190 nan 0.000 0.426 166 N N 5.228 123.926 118.700 -0.003 0.000 2.671 166 N HA -0.190 4.550 4.740 -0.000 0.000 0.261 166 N C 0.496 176.002 175.510 -0.006 0.000 1.053 166 N CA 0.885 53.933 53.050 -0.004 0.000 0.732 166 N CB -0.494 37.993 38.487 -0.000 0.000 0.887 166 N HN 0.937 nan 8.380 nan 0.000 0.546 167 K N -1.990 118.404 120.400 -0.010 0.000 3.274 167 K HA -0.211 4.109 4.320 -0.000 0.000 0.300 167 K C -1.185 175.403 176.600 -0.019 0.000 1.230 167 K CA 1.104 57.381 56.287 -0.017 0.000 0.884 167 K CB -0.508 31.980 32.500 -0.021 0.000 1.242 167 K HN 0.302 nan 8.250 nan 0.000 0.467 168 L N 0.323 121.541 121.223 -0.010 0.000 2.438 168 L HA 0.315 4.655 4.340 -0.000 0.000 0.270 168 L C -0.084 176.785 176.870 -0.001 0.000 0.972 168 L CA -0.538 54.300 54.840 -0.003 0.000 0.831 168 L CB 1.483 43.547 42.059 0.009 0.000 1.273 168 L HN 0.118 nan 8.230 nan 0.000 0.405 169 c N 1.526 120.127 118.600 0.002 0.000 2.689 169 c HA 0.456 5.026 4.570 -0.000 0.000 0.409 169 c C 1.446 175.529 174.090 -0.011 0.000 1.293 169 c CA 0.138 56.467 56.329 -0.001 0.000 2.136 169 c CB 0.312 42.828 42.510 0.011 0.000 2.719 169 c HN 0.919 nan 8.230 nan 0.000 0.644 170 T N -1.798 112.739 114.554 -0.028 0.000 3.337 170 T HA 0.104 4.454 4.350 -0.000 0.000 0.299 170 T C -0.029 174.619 174.700 -0.087 0.000 0.998 170 T CA -0.346 61.722 62.100 -0.053 0.000 0.948 170 T CB -0.550 68.297 68.868 -0.035 0.000 1.170 170 T HN 0.769 nan 8.240 nan 0.000 0.508 171 N N 1.442 120.093 118.700 -0.081 0.000 2.806 171 N HA 0.286 5.026 4.740 -0.000 0.000 0.315 171 N C -3.145 172.297 175.510 -0.113 0.000 1.738 171 N CA -1.844 51.156 53.050 -0.083 0.000 0.993 171 N CB 0.684 39.148 38.487 -0.037 0.000 1.324 171 N HN 0.265 nan 8.380 nan 0.000 0.493 172 P HA 0.015 nan 4.420 nan 0.000 0.271 172 P C 0.141 177.343 177.300 -0.163 0.000 1.216 172 P CA -0.353 62.583 63.100 -0.274 0.000 0.776 172 P CB 1.046 32.271 31.700 -0.791 0.000 0.881 173 c N 5.397 123.962 118.600 -0.058 0.000 2.619 173 c HA 0.131 4.701 4.570 -0.000 0.000 0.389 173 c C 1.623 175.725 174.090 0.020 0.000 1.314 173 c CA -0.145 56.179 56.329 -0.009 0.000 1.678 173 c CB -1.624 40.900 42.510 0.023 0.000 2.398 173 c HN 0.503 nan 8.230 nan 0.000 0.582 174 K N 4.023 124.430 120.400 0.013 0.000 2.404 174 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 174 K C 0.832 177.468 176.600 0.060 0.000 1.023 174 K CA 0.129 56.458 56.287 0.070 0.000 1.094 174 K CB 0.232 32.761 32.500 0.049 0.000 0.841 174 K HN 0.690 nan 8.250 nan 0.000 0.523 175 R N 1.387 121.913 120.500 0.044 0.000 2.637 175 R HA 0.116 4.456 4.340 -0.000 0.000 0.269 175 R C -0.179 176.150 176.300 0.047 0.000 1.089 175 R CA -0.228 55.897 56.100 0.042 0.000 1.177 175 R CB 0.275 30.609 30.300 0.057 0.000 1.091 175 R HN -0.065 nan 8.270 nan 0.000 0.540 176 N N 0.522 119.243 118.700 0.035 0.000 2.504 176 N HA 0.124 4.864 4.740 -0.000 0.000 0.280 176 N C -1.480 174.037 175.510 0.012 0.000 1.052 176 N CA -0.503 52.559 53.050 0.021 0.000 0.887 176 N CB 0.817 39.303 38.487 -0.001 0.000 1.323 176 N HN 0.384 nan 8.380 nan 0.000 0.509 177 N N 1.893 120.605 118.700 0.020 0.000 2.518 177 N HA 0.052 4.792 4.740 -0.000 0.000 0.266 177 N C 0.003 175.468 175.510 -0.076 0.000 1.196 177 N CA 0.040 53.097 53.050 0.013 0.000 0.947 177 N CB 0.929 39.450 38.487 0.057 0.000 1.098 177 N HN 0.587 nan 8.380 nan 0.000 0.450 178 D N 0.564 120.841 120.400 -0.205 0.000 2.323 178 D HA 0.063 4.702 4.640 -0.000 0.000 0.209 178 D C -0.251 175.618 176.300 -0.719 0.000 0.973 178 D CA 1.035 54.711 54.000 -0.540 0.000 0.874 178 D CB 0.162 40.430 40.800 -0.887 0.000 0.930 178 D HN 0.371 nan 8.370 nan 0.000 0.521 179 F N -0.684 119.314 119.950 0.080 0.000 2.576 179 F HA 0.253 4.780 4.527 -0.000 0.000 0.313 179 F C 1.409 177.249 175.800 0.067 0.000 1.078 179 F CA -1.040 57.006 58.000 0.076 0.000 0.921 179 F CB 1.616 40.682 39.000 0.110 0.000 1.232 179 F HN -0.380 nan 8.300 nan 0.000 0.459 180 S N -0.231 115.619 115.700 0.251 0.000 2.481 180 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 180 S C 1.134 175.822 174.600 0.147 0.000 0.996 180 S CA 0.981 59.276 58.200 0.157 0.000 0.942 180 S CB -0.735 62.536 63.200 0.118 0.000 0.768 180 S HN 0.805 nan 8.310 nan 0.000 0.520 181 N N 0.091 118.897 118.700 0.176 0.000 2.280 181 N HA 0.096 4.836 4.740 -0.000 0.000 0.192 181 N C 1.155 176.743 175.510 0.129 0.000 1.109 181 N CA 0.008 53.132 53.050 0.124 0.000 0.855 181 N CB -0.401 38.138 38.487 0.087 0.000 0.974 181 N HN 0.166 nan 8.380 nan 0.000 0.482 182 c N 1.491 120.198 118.600 0.179 0.000 2.403 182 c HA -0.139 4.431 4.570 -0.000 0.000 0.277 182 c C 2.725 176.857 174.090 0.070 0.000 1.248 182 c CA 1.069 57.490 56.329 0.152 0.000 1.762 182 c CB -0.985 41.625 42.510 0.168 0.000 2.014 182 c HN 0.573 nan 8.230 nan 0.000 0.486 183 K N 0.515 120.952 120.400 0.061 0.000 2.002 183 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 183 K C 2.330 178.942 176.600 0.019 0.000 1.048 183 K CA 1.800 58.106 56.287 0.030 0.000 0.930 183 K CB -0.398 32.124 32.500 0.036 0.000 0.714 183 K HN 0.401 nan 8.250 nan 0.000 0.438 184 S N 0.448 116.165 115.700 0.028 0.000 2.382 184 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 184 S C 1.932 176.535 174.600 0.005 0.000 1.027 184 S CA 1.053 59.264 58.200 0.018 0.000 0.991 184 S CB -0.262 62.953 63.200 0.026 0.000 0.823 184 S HN 0.342 nan 8.310 nan 0.000 0.469 185 L N 0.975 122.203 121.223 0.008 0.000 2.027 185 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 185 L C 3.061 179.883 176.870 -0.081 0.000 1.074 185 L CA 1.257 56.077 54.840 -0.033 0.000 0.745 185 L CB -0.866 41.178 42.059 -0.025 0.000 0.898 185 L HN 0.420 nan 8.230 nan 0.000 0.433 186 A N -0.014 122.768 122.820 -0.064 0.000 1.883 186 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 186 A C 2.363 179.918 177.584 -0.049 0.000 1.186 186 A CA 1.768 53.761 52.037 -0.074 0.000 0.624 186 A CB -0.424 18.544 19.000 -0.054 0.000 0.822 186 A HN 0.278 nan 8.150 nan 0.000 0.444 187 K N -0.152 120.235 120.400 -0.022 0.000 2.032 187 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 187 K C 2.052 178.637 176.600 -0.024 0.000 1.048 187 K CA 1.877 58.158 56.287 -0.009 0.000 0.927 187 K CB -0.225 32.276 32.500 0.001 0.000 0.712 187 K HN 0.788 nan 8.250 nan 0.000 0.441 188 K N 0.239 120.621 120.400 -0.029 0.000 2.379 188 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 188 K C 1.578 178.152 176.600 -0.044 0.000 1.031 188 K CA 1.061 57.331 56.287 -0.029 0.000 1.037 188 K CB 0.264 32.755 32.500 -0.015 0.000 0.824 188 K HN -0.028 nan 8.250 nan 0.000 0.516 189 S N 0.728 116.384 115.700 -0.072 0.000 2.556 189 S HA 0.110 4.580 4.470 -0.000 0.000 0.216 189 S C 0.558 175.102 174.600 -0.094 0.000 0.970 189 S CA -0.243 57.899 58.200 -0.096 0.000 0.912 189 S CB -0.020 63.080 63.200 -0.166 0.000 0.790 189 S HN 0.287 nan 8.310 nan 0.000 0.504 190 K N 0.839 121.192 120.400 -0.078 0.000 3.139 190 K HA -0.228 4.092 4.320 -0.000 0.000 0.261 190 K C 0.169 176.702 176.600 -0.110 0.000 0.895 190 K CA 0.595 56.834 56.287 -0.080 0.000 0.664 190 K CB -2.883 29.574 32.500 -0.072 0.000 1.388 190 K HN 0.668 nan 8.250 nan 0.000 0.472 191 c N -1.394 117.124 118.600 -0.138 0.000 4.259 191 c HA -0.249 4.321 4.570 -0.000 0.000 0.294 191 c C 1.610 175.605 174.090 -0.158 0.000 1.459 191 c CA 1.089 57.309 56.329 -0.181 0.000 2.016 191 c CB -2.289 40.087 42.510 -0.224 0.000 1.274 191 c HN 0.794 nan 8.230 nan 0.000 0.792 192 Q N -0.817 118.904 119.800 -0.131 0.000 2.389 192 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 192 Q C 0.875 176.815 176.000 -0.100 0.000 0.944 192 Q CA 0.781 56.526 55.803 -0.095 0.000 0.908 192 Q CB 0.189 28.885 28.738 -0.070 0.000 1.002 192 Q HN 0.804 nan 8.270 nan 0.000 0.493 193 T N 1.452 115.906 114.554 -0.165 0.000 2.743 193 T HA 0.064 4.414 4.350 -0.000 0.000 0.293 193 T C 0.817 175.386 174.700 -0.218 0.000 0.945 193 T CA -0.402 61.580 62.100 -0.198 0.000 1.030 193 T CB 1.515 70.184 68.868 -0.332 0.000 0.912 193 T HN 0.079 nan 8.240 nan 0.000 0.483 194 E N 2.706 122.863 120.200 -0.071 0.000 2.070 194 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 194 E C 2.107 178.734 176.600 0.044 0.000 1.004 194 E CA 1.664 58.071 56.400 0.011 0.000 0.805 194 E CB -0.015 29.733 29.700 0.080 0.000 0.744 194 E HN 0.927 nan 8.360 nan 0.000 0.451 195 W N 0.558 121.895 121.300 0.061 0.000 2.363 195 W HA -0.115 4.545 4.660 -0.000 0.000 0.296 195 W C 1.723 178.306 176.519 0.106 0.000 1.212 195 W CA 0.509 57.903 57.345 0.081 0.000 1.260 195 W CB -0.951 28.551 29.460 0.070 0.000 1.131 195 W HN -0.045 nan 8.180 nan 0.000 0.530 196 I N 1.597 121.662 120.570 -0.841 0.000 2.252 196 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 196 I C 2.773 178.770 176.117 -0.201 0.000 1.102 196 I CA 1.729 62.590 61.300 -0.732 0.000 1.385 196 I CB -0.600 36.844 38.000 -0.926 0.000 1.064 196 I HN -0.099 nan 8.210 nan 0.000 0.414 197 K N 1.185 121.501 120.400 -0.140 0.000 2.097 197 K HA -0.254 4.066 4.320 -0.000 0.000 0.206 197 K C 2.127 178.837 176.600 0.184 0.000 1.049 197 K CA 1.570 57.874 56.287 0.029 0.000 0.933 197 K CB 0.040 32.566 32.500 0.044 0.000 0.717 197 K HN 0.043 nan 8.250 nan 0.000 0.442 198 K N 1.030 121.523 120.400 0.157 0.000 2.031 198 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 198 K C 1.221 177.930 176.600 0.181 0.000 1.049 198 K CA 1.615 58.007 56.287 0.176 0.000 0.939 198 K CB 0.171 32.781 32.500 0.183 0.000 0.717 198 K HN -0.058 nan 8.250 nan 0.000 0.438 199 K N -0.787 119.761 120.400 0.246 0.000 2.404 199 K HA 0.153 4.473 4.320 -0.000 0.000 0.194 199 K C -0.308 176.409 176.600 0.195 0.000 1.023 199 K CA 0.165 56.603 56.287 0.251 0.000 1.094 199 K CB 0.427 33.241 32.500 0.524 0.000 0.841 199 K HN 0.113 nan 8.250 nan 0.000 0.523 200 c N 1.791 120.488 118.600 0.161 0.000 3.114 200 c HA 0.208 4.778 4.570 -0.000 0.000 0.215 200 c C -1.521 172.638 174.090 0.114 0.000 1.759 200 c CA -1.099 55.301 56.329 0.119 0.000 1.455 200 c CB 0.330 42.893 42.510 0.087 0.000 2.528 200 c HN 0.235 nan 8.230 nan 0.000 0.511 201 P HA -0.094 nan 4.420 nan 0.000 0.221 201 P C 1.464 178.924 177.300 0.267 0.000 1.150 201 P CA 1.657 64.954 63.100 0.328 0.000 0.800 201 P CB 0.374 32.200 31.700 0.210 0.000 0.787 202 A N 0.501 123.396 122.820 0.125 0.000 1.855 202 A HA -0.100 4.220 4.320 -0.000 0.000 0.215 202 A C 2.527 180.108 177.584 -0.003 0.000 1.191 202 A CA 1.972 54.052 52.037 0.070 0.000 0.613 202 A CB -1.496 17.537 19.000 0.054 0.000 0.829 202 A HN 0.144 nan 8.150 nan 0.000 0.442 203 S N -1.081 114.608 115.700 -0.019 0.000 2.383 203 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 203 S C 1.840 176.311 174.600 -0.216 0.000 1.030 203 S CA 1.510 59.651 58.200 -0.099 0.000 1.002 203 S CB -0.566 62.611 63.200 -0.037 0.000 0.829 203 S HN 0.691 nan 8.310 nan 0.000 0.467 204 c N -0.356 118.148 118.600 -0.160 0.000 2.512 204 c HA 0.265 4.835 4.570 -0.000 0.000 0.276 204 c C 1.700 175.521 174.090 -0.448 0.000 1.368 204 c CA 0.019 56.161 56.329 -0.313 0.000 1.755 204 c CB -1.127 41.113 42.510 -0.450 0.000 2.008 204 c HN 0.592 nan 8.230 nan 0.000 0.511 205 F N -1.753 118.192 119.950 -0.009 0.000 2.746 205 F HA 0.232 4.759 4.527 -0.000 0.000 0.313 205 F C 1.261 177.067 175.800 0.011 0.000 1.095 205 F CA -0.105 57.928 58.000 0.056 0.000 1.224 205 F CB -0.296 38.725 39.000 0.035 0.000 1.060 205 F HN -0.034 nan 8.300 nan 0.000 0.584 206 c N 2.064 120.694 118.600 0.050 0.000 2.865 206 c HA 0.191 4.761 4.570 -0.000 0.000 0.545 206 c C 0.570 174.596 174.090 -0.106 0.000 1.154 206 c CA -0.349 55.980 56.329 0.000 0.000 1.375 206 c CB -2.255 40.251 42.510 -0.005 0.000 1.627 206 c HN 0.243 nan 8.230 nan 0.000 0.623 207 H N 3.568 122.663 119.070 0.042 0.000 2.640 207 H HA 0.122 4.678 4.556 -0.000 0.000 0.220 207 H C 0.794 176.134 175.328 0.020 0.000 1.852 207 H CA 0.338 56.397 56.048 0.018 0.000 1.275 207 H CB 0.087 29.849 29.762 -0.001 0.000 1.675 207 H HN 0.870 nan 8.280 nan 0.000 0.523 208 N N -0.341 118.405 118.700 0.077 0.000 2.476 208 N HA -0.113 4.627 4.740 -0.000 0.000 0.327 208 N C -0.169 175.357 175.510 0.027 0.000 0.880 208 N CA -0.081 53.001 53.050 0.054 0.000 1.291 208 N CB 0.762 39.283 38.487 0.056 0.000 2.379 208 N HN 0.146 nan 8.380 nan 0.000 1.159 209 K N 1.223 121.633 120.400 0.016 0.000 2.139 209 K HA 0.579 4.899 4.320 -0.000 0.000 0.243 209 K C -0.051 176.559 176.600 0.017 0.000 0.983 209 K CA -0.719 55.571 56.287 0.004 0.000 0.890 209 K CB 2.055 34.551 32.500 -0.008 0.000 1.090 209 K HN 0.002 nan 8.250 nan 0.000 0.445 210 I N 3.046 123.629 120.570 0.022 0.000 2.396 210 I HA 0.166 4.336 4.170 -0.000 0.000 0.289 210 I C 0.205 176.379 176.117 0.096 0.000 1.056 210 I CA -0.100 61.248 61.300 0.080 0.000 1.365 210 I CB 0.186 38.249 38.000 0.105 0.000 1.407 210 I HN 0.351 nan 8.210 nan 0.000 0.509 211 I N 0.000 120.659 120.570 0.148 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.388 61.300 0.146 0.000 1.566 211 I CB 0.000 38.055 38.000 0.092 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494