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 1t61_1_B DATA FIRST_RESID 6 DATA SEQUENCE FLVTRHSQTT DDPQcPPGTK ILYHGYSLLY VQGNERAHGQ DLGTAGScLR DATA SEQUENCE KFSTMPFLFc NINNVcNFAS RNDYSYWLST PEPMPMSMAP ITGENIRPFI DATA SEQUENCE SRcAVcEAPA MVMAVHSQTI QIPQcPTGWS SLWIGYSFVM HTSAGAEGSG DATA SEQUENCE QALASPGScL EEFRSAPFIE cHGRGTcNYY ANAYSFWLAT IERSEMFKKP DATA SEQUENCE TPSTLKAGEL RTHVSRcQVc MRR 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.811 175.800 0.018 0.000 0.967 6 F CA 0.000 58.009 58.000 0.015 0.000 1.383 6 F CB 0.000 39.002 39.000 0.003 0.000 1.145 7 L N 3.732 125.090 121.223 0.224 0.000 2.341 7 L HA 0.878 5.219 4.340 0.002 0.000 0.267 7 L C -1.063 175.871 176.870 0.106 0.000 1.009 7 L CA -1.401 53.516 54.840 0.129 0.000 0.819 7 L CB 2.401 44.520 42.059 0.100 0.000 1.323 7 L HN 0.396 nan 8.230 nan 0.000 0.425 8 V N 0.755 120.719 119.914 0.082 0.000 2.623 8 V HA 0.556 4.677 4.120 0.002 0.000 0.304 8 V C -0.626 175.521 176.094 0.089 0.000 1.054 8 V CA 0.061 62.424 62.300 0.105 0.000 0.882 8 V CB 2.326 34.221 31.823 0.120 0.000 1.002 8 V HN 0.831 nan 8.190 nan 0.000 0.424 9 T N 7.363 121.988 114.554 0.118 0.000 2.797 9 T HA 0.598 4.949 4.350 0.002 0.000 0.279 9 T C -0.510 174.210 174.700 0.034 0.000 0.991 9 T CA -0.408 61.696 62.100 0.007 0.000 0.979 9 T CB 1.254 70.120 68.868 -0.005 0.000 0.943 9 T HN 0.787 nan 8.240 nan 0.000 0.444 10 R N 1.559 121.946 120.500 -0.187 0.000 2.686 10 R HA 0.408 4.749 4.340 0.002 0.000 0.286 10 R C -1.185 174.828 176.300 -0.477 0.000 0.969 10 R CA -0.700 55.208 56.100 -0.318 0.000 0.898 10 R CB 0.947 31.059 30.300 -0.314 0.000 1.183 10 R HN 0.679 nan 8.270 nan 0.000 0.456 11 H N 1.764 120.747 119.070 -0.145 0.000 2.505 11 H HA 0.126 4.683 4.556 0.002 0.000 0.338 11 H C 0.620 175.888 175.328 -0.101 0.000 1.057 11 H CA -0.216 55.801 56.048 -0.053 0.000 1.202 11 H CB 2.389 32.166 29.762 0.026 0.000 1.466 11 H HN 0.798 nan 8.280 nan 0.000 0.499 12 S N 2.156 117.876 115.700 0.034 0.000 2.414 12 S HA -0.133 4.338 4.470 0.002 0.000 0.227 12 S C 0.796 175.410 174.600 0.024 0.000 1.022 12 S CA 0.589 58.784 58.200 -0.008 0.000 0.958 12 S CB 0.099 63.291 63.200 -0.012 0.000 0.797 12 S HN 0.775 nan 8.310 nan 0.000 0.493 13 Q N 0.810 120.656 119.800 0.077 0.000 2.489 13 Q HA -0.157 4.184 4.340 0.002 0.000 0.259 13 Q C 0.064 176.092 176.000 0.047 0.000 0.934 13 Q CA 1.043 56.890 55.803 0.072 0.000 1.131 13 Q CB -2.482 26.285 28.738 0.049 0.000 1.472 13 Q HN 0.938 nan 8.270 nan 0.000 0.560 14 T N -6.155 108.420 114.554 0.035 0.000 2.778 14 T HA 0.452 4.803 4.350 0.002 0.000 0.293 14 T C 0.901 175.602 174.700 0.002 0.000 1.144 14 T CA -0.134 61.970 62.100 0.006 0.000 1.010 14 T CB 1.481 70.340 68.868 -0.014 0.000 1.325 14 T HN 0.101 nan 8.240 nan 0.000 0.515 15 T N -1.691 112.848 114.554 -0.025 0.000 3.148 15 T HA 0.177 4.528 4.350 0.002 0.000 0.253 15 T C -0.079 174.591 174.700 -0.051 0.000 1.134 15 T CA 0.136 62.216 62.100 -0.033 0.000 1.051 15 T CB -0.461 68.375 68.868 -0.053 0.000 0.959 15 T HN 0.600 nan 8.240 nan 0.000 0.525 16 D N 2.302 122.671 120.400 -0.052 0.000 2.193 16 D HA 0.290 4.931 4.640 0.002 0.000 0.249 16 D C -0.453 175.798 176.300 -0.082 0.000 1.034 16 D CA -0.521 53.436 54.000 -0.073 0.000 0.902 16 D CB 1.122 41.885 40.800 -0.062 0.000 1.182 16 D HN 0.219 nan 8.370 nan 0.000 0.436 17 D N 2.116 122.435 120.400 -0.135 0.000 2.443 17 D HA 0.120 4.761 4.640 0.002 0.000 0.239 17 D C -1.771 174.488 176.300 -0.070 0.000 1.136 17 D CA -0.555 53.359 54.000 -0.143 0.000 0.879 17 D CB 0.599 41.147 40.800 -0.420 0.000 1.195 17 D HN 0.150 nan 8.370 nan 0.000 0.443 18 P HA 0.146 nan 4.420 nan 0.000 0.278 18 P C -0.673 176.641 177.300 0.022 0.000 1.258 18 P CA -0.555 62.529 63.100 -0.027 0.000 0.811 18 P CB 1.314 32.968 31.700 -0.076 0.000 1.063 19 Q N -0.207 119.598 119.800 0.008 0.000 2.222 19 Q HA 0.318 4.659 4.340 0.002 0.000 0.252 19 Q C -0.394 175.630 176.000 0.040 0.000 0.926 19 Q CA -0.587 55.242 55.803 0.043 0.000 0.899 19 Q CB 1.349 30.107 28.738 0.034 0.000 1.250 19 Q HN 0.478 nan 8.270 nan 0.000 0.441 20 c N 4.250 122.880 118.600 0.051 0.000 2.653 20 c HA 0.187 4.758 4.570 0.002 0.000 0.421 20 c C -1.534 172.608 174.090 0.086 0.000 1.334 20 c CA -0.942 55.420 56.329 0.055 0.000 1.885 20 c CB -0.714 41.815 42.510 0.031 0.000 2.645 20 c HN 0.609 nan 8.230 nan 0.000 0.601 21 P HA 0.146 nan 4.420 nan 0.000 0.270 21 P C -2.510 174.849 177.300 0.099 0.000 1.223 21 P CA -0.956 62.238 63.100 0.156 0.000 0.785 21 P CB -0.270 31.576 31.700 0.244 0.000 0.923 22 P HA -0.032 nan 4.420 nan 0.000 0.263 22 P C 0.863 178.192 177.300 0.049 0.000 1.195 22 P CA 1.134 64.269 63.100 0.058 0.000 0.762 22 P CB -0.124 31.608 31.700 0.053 0.000 0.799 23 G N 2.037 110.860 108.800 0.039 0.000 2.218 23 G HA2 -0.169 3.792 3.960 0.002 0.000 0.216 23 G HA3 -0.169 3.792 3.960 0.002 0.000 0.216 23 G C 0.201 175.122 174.900 0.035 0.000 0.994 23 G CA 0.231 45.349 45.100 0.031 0.000 0.637 23 G HN 0.900 nan 8.290 nan 0.000 0.505 24 T N -1.319 113.261 114.554 0.043 0.000 2.940 24 T HA 0.745 5.096 4.350 0.002 0.000 0.288 24 T C -0.442 174.276 174.700 0.030 0.000 1.033 24 T CA -0.630 61.495 62.100 0.042 0.000 1.033 24 T CB 2.624 71.526 68.868 0.057 0.000 1.079 24 T HN 0.277 nan 8.240 nan 0.000 0.496 25 K N 1.487 121.899 120.400 0.020 0.000 2.221 25 K HA 0.452 4.773 4.320 0.002 0.000 0.258 25 K C -0.470 176.122 176.600 -0.014 0.000 0.944 25 K CA -1.068 55.224 56.287 0.009 0.000 0.823 25 K CB 1.942 34.449 32.500 0.011 0.000 1.113 25 K HN 0.515 nan 8.250 nan 0.000 0.431 26 I N 4.431 124.985 120.570 -0.026 0.000 2.588 26 I HA -0.048 4.123 4.170 0.002 0.000 0.283 26 I C 0.697 176.769 176.117 -0.076 0.000 1.119 26 I CA 0.469 61.718 61.300 -0.086 0.000 1.419 26 I CB 0.531 38.484 38.000 -0.078 0.000 1.394 26 I HN 0.720 nan 8.210 nan 0.000 0.562 27 L N 7.895 129.041 121.223 -0.127 0.000 2.515 27 L HA 0.136 4.477 4.340 0.002 0.000 0.202 27 L C -0.625 176.282 176.870 0.061 0.000 1.056 27 L CA 0.008 54.837 54.840 -0.018 0.000 0.847 27 L CB 0.090 42.157 42.059 0.014 0.000 1.131 27 L HN 0.716 nan 8.230 nan 0.000 0.484 28 Y N -2.685 117.510 120.300 -0.175 0.000 2.702 28 Y HA 0.533 5.083 4.550 0.002 0.000 0.336 28 Y C -1.259 174.451 175.900 -0.316 0.000 1.203 28 Y CA -1.649 56.347 58.100 -0.172 0.000 1.072 28 Y CB 0.594 39.032 38.460 -0.036 0.000 1.327 28 Y HN -0.063 nan 8.280 nan 0.000 0.456 29 H N 0.087 119.283 119.070 0.210 0.000 2.710 29 H HA 0.913 5.470 4.556 0.002 0.000 0.361 29 H C 0.129 175.579 175.328 0.205 0.000 1.175 29 H CA -0.263 55.829 56.048 0.073 0.000 1.206 29 H CB 2.183 31.944 29.762 -0.003 0.000 1.750 29 H HN 1.107 nan 8.280 nan 0.000 0.553 30 G N -0.389 108.535 108.800 0.205 0.000 2.500 30 G HA2 0.266 4.227 3.960 0.002 0.000 0.299 30 G HA3 0.266 4.227 3.960 0.002 0.000 0.299 30 G C -1.977 172.912 174.900 -0.018 0.000 1.242 30 G CA -0.748 44.442 45.100 0.150 0.000 0.859 30 G HN 0.398 nan 8.290 nan 0.000 0.481 31 Y N 0.405 120.934 120.300 0.381 0.000 2.420 31 Y HA 0.568 5.119 4.550 0.001 0.000 0.334 31 Y C 0.725 176.996 175.900 0.619 0.000 1.094 31 Y CA -0.555 57.806 58.100 0.435 0.000 1.126 31 Y CB 2.263 40.954 38.460 0.384 0.000 1.217 31 Y HN 0.269 nan 8.280 nan 0.000 0.462 32 S N 3.564 119.713 115.700 0.747 0.000 2.498 32 S HA 0.172 4.643 4.470 0.002 0.000 0.314 32 S C -0.569 174.372 174.600 0.568 0.000 1.141 32 S CA -0.412 58.165 58.200 0.628 0.000 1.087 32 S CB -0.467 63.008 63.200 0.458 0.000 1.178 32 S HN 0.420 nan 8.310 nan 0.000 0.533 33 L N 5.038 126.413 121.223 0.253 0.000 2.290 33 L HA 0.396 4.737 4.340 0.002 0.000 0.284 33 L C 0.545 177.312 176.870 -0.172 0.000 1.078 33 L CA -0.038 54.596 54.840 -0.344 0.000 0.815 33 L CB 0.866 42.612 42.059 -0.521 0.000 1.162 33 L HN 0.542 nan 8.230 nan 0.000 0.435 34 L N 6.114 127.223 121.223 -0.190 0.000 2.189 34 L HA 0.325 4.666 4.340 0.002 0.000 0.199 34 L C -0.449 176.446 176.870 0.041 0.000 1.074 34 L CA 0.973 55.772 54.840 -0.069 0.000 0.783 34 L CB -0.104 41.901 42.059 -0.091 0.000 0.955 34 L HN 0.786 nan 8.230 nan 0.000 0.460 35 Y N -2.826 117.339 120.300 -0.225 0.000 2.814 35 Y HA 0.538 5.089 4.550 0.002 0.000 0.348 35 Y C -1.187 174.714 175.900 0.001 0.000 1.245 35 Y CA -1.568 56.438 58.100 -0.157 0.000 1.086 35 Y CB 0.104 38.478 38.460 -0.144 0.000 1.373 35 Y HN -0.083 nan 8.280 nan 0.000 0.451 36 V N -0.625 119.311 119.914 0.038 0.000 3.126 36 V HA 0.800 4.921 4.120 0.002 0.000 0.314 36 V C -1.272 174.918 176.094 0.160 0.000 1.138 36 V CA -0.950 61.383 62.300 0.055 0.000 1.034 36 V CB 1.921 33.703 31.823 -0.069 0.000 1.075 36 V HN 1.070 nan 8.190 nan 0.000 0.442 37 Q N 0.394 120.361 119.800 0.278 0.000 2.294 37 Q HA 0.666 5.007 4.340 0.002 0.000 0.264 37 Q C -0.654 175.572 176.000 0.377 0.000 0.992 37 Q CA -0.224 55.765 55.803 0.310 0.000 0.747 37 Q CB 1.669 30.622 28.738 0.358 0.000 1.262 37 Q HN 1.361 nan 8.270 nan 0.000 0.452 38 G N 2.771 111.689 108.800 0.196 0.000 2.544 38 G HA2 0.342 4.303 3.960 0.002 0.000 0.313 38 G HA3 0.342 4.303 3.960 0.002 0.000 0.313 38 G C -0.208 174.755 174.900 0.104 0.000 1.316 38 G CA -0.548 44.688 45.100 0.226 0.000 0.944 38 G HN 0.802 nan 8.290 nan 0.000 0.489 39 N N 1.821 120.564 118.700 0.073 0.000 2.727 39 N HA -0.238 4.503 4.740 0.002 0.000 0.249 39 N C 0.894 176.420 175.510 0.027 0.000 1.048 39 N CA 1.509 54.543 53.050 -0.026 0.000 0.714 39 N CB -1.024 37.378 38.487 -0.143 0.000 0.959 39 N HN 0.937 nan 8.380 nan 0.000 0.544 40 E N -3.408 116.854 120.200 0.104 0.000 3.801 40 E HA -0.326 4.025 4.350 0.002 0.000 0.319 40 E C 0.018 176.660 176.600 0.070 0.000 0.784 40 E CA 1.035 57.495 56.400 0.101 0.000 1.183 40 E CB -1.084 28.653 29.700 0.062 0.000 1.601 40 E HN 0.703 nan 8.360 nan 0.000 0.441 41 R N 0.895 121.434 120.500 0.066 0.000 2.387 41 R HA 0.600 4.941 4.340 0.002 0.000 0.314 41 R C -0.470 175.880 176.300 0.084 0.000 0.958 41 R CA 0.238 56.365 56.100 0.044 0.000 0.846 41 R CB 1.203 31.506 30.300 0.005 0.000 1.147 41 R HN 0.097 nan 8.270 nan 0.000 0.447 42 A N 2.981 125.855 122.820 0.090 0.000 2.354 42 A HA 0.280 4.601 4.320 0.002 0.000 0.269 42 A C -1.035 176.643 177.584 0.158 0.000 1.109 42 A CA -0.202 51.938 52.037 0.172 0.000 0.800 42 A CB 0.564 19.637 19.000 0.121 0.000 1.045 42 A HN 0.850 nan 8.150 nan 0.000 0.489 43 H N 0.344 119.464 119.070 0.084 0.000 3.096 43 H HA 0.544 5.101 4.556 0.001 0.000 0.335 43 H C -0.024 175.336 175.328 0.052 0.000 0.990 43 H CA 0.241 56.290 56.048 0.002 0.000 1.393 43 H CB 0.863 30.593 29.762 -0.054 0.000 1.742 43 H HN 0.884 nan 8.280 nan 0.000 0.501 44 G N 2.448 111.023 108.800 -0.375 0.000 2.521 44 G HA2 0.458 4.419 3.960 0.002 0.000 0.323 44 G HA3 0.458 4.419 3.960 0.002 0.000 0.323 44 G C -1.092 173.554 174.900 -0.424 0.000 1.211 44 G CA -0.717 44.206 45.100 -0.296 0.000 0.979 44 G HN 0.532 nan 8.290 nan 0.000 0.490 45 Q N 0.878 120.554 119.800 -0.206 0.000 2.339 45 Q HA 0.165 4.506 4.340 0.002 0.000 0.268 45 Q C -0.843 175.136 176.000 -0.035 0.000 1.027 45 Q CA -0.592 55.140 55.803 -0.119 0.000 0.759 45 Q CB 2.063 30.764 28.738 -0.062 0.000 1.244 45 Q HN 0.756 nan 8.270 nan 0.000 0.464 46 D N 3.158 123.549 120.400 -0.016 0.000 2.531 46 D HA -0.071 4.570 4.640 0.002 0.000 0.239 46 D C 0.921 177.282 176.300 0.103 0.000 1.144 46 D CA 0.225 54.241 54.000 0.026 0.000 0.869 46 D CB 0.939 41.758 40.800 0.031 0.000 1.160 46 D HN 0.573 nan 8.370 nan 0.000 0.484 47 L N 3.494 124.795 121.223 0.131 0.000 2.450 47 L HA -0.090 4.251 4.340 0.002 0.000 0.224 47 L C 2.287 179.376 176.870 0.366 0.000 1.149 47 L CA 0.974 55.958 54.840 0.239 0.000 0.816 47 L CB -0.174 41.983 42.059 0.165 0.000 0.932 47 L HN 0.516 nan 8.230 nan 0.000 0.449 48 G N -0.936 108.015 108.800 0.251 0.000 2.939 48 G HA2 -0.023 3.938 3.960 0.002 0.000 0.210 48 G HA3 -0.023 3.938 3.960 0.002 0.000 0.210 48 G C 0.713 175.722 174.900 0.182 0.000 1.160 48 G CA 0.524 45.766 45.100 0.238 0.000 0.770 48 G HN 0.372 nan 8.290 nan 0.000 0.543 49 T N -3.521 111.134 114.554 0.168 0.000 2.945 49 T HA 0.628 4.979 4.350 0.002 0.000 0.286 49 T C 1.466 176.253 174.700 0.145 0.000 1.025 49 T CA 0.147 62.328 62.100 0.135 0.000 1.039 49 T CB 1.996 70.930 68.868 0.111 0.000 1.068 49 T HN 0.098 nan 8.240 nan 0.000 0.497 50 A N 1.033 123.933 122.820 0.132 0.000 2.070 50 A HA 0.193 4.514 4.320 0.002 0.000 0.220 50 A C 2.294 180.007 177.584 0.214 0.000 1.159 50 A CA 1.461 53.595 52.037 0.161 0.000 0.656 50 A CB -1.455 17.660 19.000 0.191 0.000 0.800 50 A HN 1.140 nan 8.150 nan 0.000 0.453 51 G N -0.134 108.766 108.800 0.167 0.000 2.509 51 G HA2 -0.073 3.888 3.960 0.002 0.000 0.218 51 G HA3 -0.073 3.888 3.960 0.002 0.000 0.218 51 G C 1.531 176.519 174.900 0.147 0.000 1.124 51 G CA 1.275 46.463 45.100 0.146 0.000 0.776 51 G HN 0.864 nan 8.290 nan 0.000 0.547 52 S N -1.951 113.861 115.700 0.186 0.000 2.605 52 S HA 0.200 4.671 4.470 0.002 0.000 0.217 52 S C 0.491 175.302 174.600 0.352 0.000 0.958 52 S CA -0.363 57.968 58.200 0.219 0.000 0.919 52 S CB -0.177 63.177 63.200 0.257 0.000 0.780 52 S HN 0.150 nan 8.310 nan 0.000 0.507 53 c N 2.385 121.183 118.600 0.331 0.000 2.437 53 c HA 0.700 5.271 4.570 0.002 0.000 0.307 53 c C -0.843 173.532 174.090 0.475 0.000 1.093 53 c CA -0.945 55.617 56.329 0.388 0.000 1.463 53 c CB -1.053 41.589 42.510 0.220 0.000 1.926 53 c HN 0.525 nan 8.230 nan 0.000 0.420 54 L N 5.751 127.274 121.223 0.499 0.000 2.307 54 L HA 0.536 4.877 4.340 0.002 0.000 0.282 54 L C 1.524 178.680 176.870 0.476 0.000 1.051 54 L CA 0.295 55.406 54.840 0.452 0.000 0.804 54 L CB 0.987 43.340 42.059 0.490 0.000 1.197 54 L HN 0.614 nan 8.230 nan 0.000 0.431 55 R N 1.249 121.923 120.500 0.289 0.000 2.120 55 R HA -0.027 4.314 4.340 0.002 0.000 0.234 55 R C -0.147 176.377 176.300 0.373 0.000 1.123 55 R CA 1.168 57.417 56.100 0.247 0.000 0.975 55 R CB 0.028 30.360 30.300 0.053 0.000 0.866 55 R HN 0.471 nan 8.270 nan 0.000 0.446 56 K N 0.386 120.996 120.400 0.349 0.000 2.270 56 K HA 0.200 4.521 4.320 0.002 0.000 0.255 56 K C -1.230 175.495 176.600 0.208 0.000 0.936 56 K CA -0.733 55.727 56.287 0.288 0.000 0.809 56 K CB 1.942 34.529 32.500 0.146 0.000 1.131 56 K HN -0.163 nan 8.250 nan 0.000 0.427 57 F N 1.303 121.071 119.950 -0.303 0.000 2.379 57 F HA 0.492 5.020 4.527 0.001 0.000 0.332 57 F C -0.134 175.436 175.800 -0.382 0.000 1.096 57 F CA 0.105 57.675 58.000 -0.716 0.000 1.105 57 F CB 1.536 39.610 39.000 -1.543 0.000 1.189 57 F HN 0.462 nan 8.300 nan 0.000 0.515 58 S N 1.854 116.577 115.700 -1.628 0.000 2.543 58 S HA 0.236 4.707 4.470 0.002 0.000 0.274 58 S C 0.265 174.253 174.600 -1.020 0.000 1.149 58 S CA -0.068 57.566 58.200 -0.944 0.000 0.866 58 S CB 0.982 64.019 63.200 -0.271 0.000 1.111 58 S HN 0.942 nan 8.310 nan 0.000 0.457 59 T N 0.671 114.903 114.554 -0.537 0.000 3.055 59 T HA 0.170 4.520 4.350 0.002 0.000 0.265 59 T C 0.599 175.207 174.700 -0.153 0.000 1.111 59 T CA 0.738 62.685 62.100 -0.256 0.000 1.118 59 T CB -0.218 68.574 68.868 -0.126 0.000 0.909 59 T HN 0.442 nan 8.240 nan 0.000 0.501 60 M N 2.544 122.042 119.600 -0.171 0.000 2.073 60 M HA 0.382 4.863 4.480 0.002 0.000 0.218 60 M C -2.678 173.579 176.300 -0.072 0.000 0.949 60 M CA -2.900 52.255 55.300 -0.242 0.000 0.722 60 M CB 1.845 34.214 32.600 -0.385 0.000 1.762 60 M HN -0.224 nan 8.290 nan 0.000 0.348 61 P HA 0.124 nan 4.420 nan 0.000 0.252 61 P C -0.656 176.805 177.300 0.268 0.000 1.265 61 P CA 0.487 63.689 63.100 0.170 0.000 0.775 61 P CB -0.577 31.283 31.700 0.266 0.000 1.128 62 F N -0.391 119.678 119.950 0.197 0.000 2.685 62 F HA 0.718 5.246 4.527 0.002 0.000 0.315 62 F C -1.361 174.602 175.800 0.272 0.000 1.126 62 F CA -1.922 56.186 58.000 0.180 0.000 0.950 62 F CB 0.506 39.596 39.000 0.150 0.000 1.360 62 F HN -0.267 nan 8.300 nan 0.000 0.469 63 L N 0.273 121.750 121.223 0.423 0.000 2.322 63 L HA 0.929 5.270 4.340 0.002 0.000 0.252 63 L C -1.227 175.862 176.870 0.364 0.000 1.055 63 L CA -1.403 53.611 54.840 0.290 0.000 0.849 63 L CB 1.628 43.779 42.059 0.154 0.000 1.446 63 L HN 0.843 nan 8.230 nan 0.000 0.416 64 F N -1.746 118.333 119.950 0.215 0.000 2.577 64 F HA 0.928 5.456 4.527 0.002 0.000 0.318 64 F C -0.809 175.053 175.800 0.103 0.000 1.065 64 F CA -1.406 56.690 58.000 0.159 0.000 0.929 64 F CB 1.340 40.433 39.000 0.156 0.000 1.237 64 F HN 0.661 nan 8.300 nan 0.000 0.468 65 c N 2.701 121.499 118.600 0.330 0.000 2.634 65 c HA 0.688 5.259 4.570 0.002 0.000 0.313 65 c C -0.321 173.907 174.090 0.230 0.000 1.198 65 c CA -0.644 55.805 56.329 0.200 0.000 1.605 65 c CB 1.241 43.816 42.510 0.109 0.000 2.196 65 c HN 0.984 nan 8.230 nan 0.000 0.486 66 N N 0.847 119.655 118.700 0.180 0.000 2.671 66 N HA 0.461 5.202 4.740 0.002 0.000 0.303 66 N C 0.536 176.095 175.510 0.081 0.000 1.277 66 N CA -1.187 51.946 53.050 0.138 0.000 0.933 66 N CB 0.164 38.741 38.487 0.150 0.000 1.190 66 N HN 0.723 nan 8.380 nan 0.000 0.600 67 I N -3.874 116.732 120.570 0.060 0.000 2.916 67 I HA 0.090 4.261 4.170 0.002 0.000 0.267 67 I C 0.193 176.332 176.117 0.036 0.000 1.263 67 I CA 0.906 62.231 61.300 0.041 0.000 1.471 67 I CB -0.433 37.585 38.000 0.030 0.000 1.089 67 I HN 0.227 nan 8.210 nan 0.000 0.468 68 N N 2.011 120.736 118.700 0.042 0.000 2.314 68 N HA -0.030 4.711 4.740 0.002 0.000 0.200 68 N C 0.026 175.555 175.510 0.032 0.000 1.135 68 N CA 0.188 53.258 53.050 0.033 0.000 0.835 68 N CB -0.474 38.034 38.487 0.034 0.000 0.989 68 N HN 0.408 nan 8.380 nan 0.000 0.478 69 N N 0.197 118.919 118.700 0.036 0.000 2.758 69 N HA -0.164 4.576 4.740 0.002 0.000 0.248 69 N C -1.336 174.191 175.510 0.027 0.000 1.076 69 N CA 0.381 53.450 53.050 0.031 0.000 0.696 69 N CB -0.939 37.561 38.487 0.021 0.000 0.979 69 N HN -0.071 nan 8.380 nan 0.000 0.550 70 V N 0.903 120.839 119.914 0.037 0.000 2.588 70 V HA 0.466 4.587 4.120 0.002 0.000 0.304 70 V C 0.470 176.575 176.094 0.018 0.000 1.042 70 V CA -0.675 61.638 62.300 0.023 0.000 0.877 70 V CB 2.176 34.015 31.823 0.027 0.000 0.996 70 V HN 0.277 nan 8.190 nan 0.000 0.425 71 c N 3.929 122.514 118.600 -0.026 0.000 2.435 71 c HA 0.590 5.161 4.570 0.002 0.000 0.333 71 c C 0.023 173.994 174.090 -0.198 0.000 1.202 71 c CA -0.965 55.310 56.329 -0.090 0.000 1.830 71 c CB 1.094 43.571 42.510 -0.056 0.000 2.326 71 c HN 0.842 nan 8.230 nan 0.000 0.507 72 N N 1.107 119.508 118.700 -0.498 0.000 2.314 72 N HA 0.515 5.256 4.740 0.002 0.000 0.294 72 N C -1.556 173.658 175.510 -0.493 0.000 1.029 72 N CA -0.273 52.462 53.050 -0.525 0.000 0.845 72 N CB 2.033 40.119 38.487 -0.668 0.000 1.321 72 N HN 0.684 nan 8.380 nan 0.000 0.481 73 F N 1.939 121.680 119.950 -0.348 0.000 2.467 73 F HA 0.494 5.022 4.527 0.002 0.000 0.336 73 F C 0.720 176.399 175.800 -0.202 0.000 1.123 73 F CA -0.671 57.172 58.000 -0.263 0.000 0.964 73 F CB 1.057 39.948 39.000 -0.181 0.000 1.136 73 F HN 0.688 nan 8.300 nan 0.000 0.447 74 A N 3.536 125.742 122.820 -1.023 0.000 2.771 74 A HA -0.256 4.065 4.320 0.002 0.000 0.294 74 A C 1.050 178.364 177.584 -0.450 0.000 1.500 74 A CA 1.405 52.916 52.037 -0.877 0.000 0.829 74 A CB -2.267 15.948 19.000 -1.308 0.000 0.998 74 A HN 0.800 nan 8.150 nan 0.000 0.526 75 S N -2.065 113.465 115.700 -0.284 0.000 2.512 75 S HA 0.197 4.668 4.470 0.002 0.000 0.216 75 S C 1.285 175.848 174.600 -0.062 0.000 1.006 75 S CA 0.612 58.722 58.200 -0.150 0.000 0.915 75 S CB 0.353 63.484 63.200 -0.114 0.000 0.824 75 S HN 0.768 nan 8.310 nan 0.000 0.497 76 R N 1.319 121.812 120.500 -0.011 0.000 2.471 76 R HA 0.379 4.720 4.340 0.002 0.000 0.113 76 R C -0.732 175.536 176.300 -0.054 0.000 1.392 76 R CA -0.358 55.763 56.100 0.035 0.000 1.211 76 R CB 0.361 30.773 30.300 0.186 0.000 1.102 76 R HN 0.053 nan 8.270 nan 0.000 0.430 77 N N 1.275 119.945 118.700 -0.050 0.000 2.664 77 N HA 0.186 4.927 4.740 0.002 0.000 0.287 77 N C -1.719 173.669 175.510 -0.204 0.000 1.869 77 N CA -0.089 52.860 53.050 -0.169 0.000 0.832 77 N CB 1.067 39.466 38.487 -0.148 0.000 1.293 77 N HN 0.317 nan 8.380 nan 0.000 0.498 78 D N 0.188 120.506 120.400 -0.138 0.000 2.387 78 D HA 0.423 5.064 4.640 0.002 0.000 0.255 78 D C -0.205 176.034 176.300 -0.102 0.000 1.081 78 D CA 0.144 54.169 54.000 0.042 0.000 0.994 78 D CB 1.130 42.080 40.800 0.249 0.000 1.127 78 D HN 0.082 nan 8.370 nan 0.000 0.513 79 Y N -0.830 119.574 120.300 0.174 0.000 2.605 79 Y HA 0.483 5.034 4.550 0.002 0.000 0.343 79 Y C 0.236 176.137 175.900 0.002 0.000 1.036 79 Y CA -1.027 57.076 58.100 0.004 0.000 1.065 79 Y CB 1.750 40.150 38.460 -0.099 0.000 1.288 79 Y HN 0.234 nan 8.280 nan 0.000 0.481 80 S N -0.063 115.584 115.700 -0.087 0.000 2.546 80 S HA 0.792 5.263 4.470 0.002 0.000 0.274 80 S C -1.978 172.376 174.600 -0.408 0.000 1.121 80 S CA -0.827 57.322 58.200 -0.084 0.000 0.887 80 S CB 1.224 64.514 63.200 0.150 0.000 1.094 80 S HN 0.513 nan 8.310 nan 0.000 0.474 81 Y N 0.326 120.401 120.300 -0.375 0.000 2.425 81 Y HA 0.689 5.240 4.550 0.002 0.000 0.344 81 Y C -1.091 174.628 175.900 -0.302 0.000 0.969 81 Y CA -0.625 57.339 58.100 -0.226 0.000 1.052 81 Y CB 1.581 39.722 38.460 -0.532 0.000 1.215 81 Y HN 0.784 nan 8.280 nan 0.000 0.451 82 W N 3.126 124.580 121.300 0.256 0.000 2.844 82 W HA 0.654 5.315 4.660 0.002 0.000 0.340 82 W C -1.122 175.547 176.519 0.250 0.000 1.093 82 W CA -0.980 56.514 57.345 0.248 0.000 1.212 82 W CB 1.046 30.688 29.460 0.304 0.000 1.422 82 W HN 0.239 nan 8.180 nan 0.000 0.515 83 L N 3.026 124.487 121.223 0.397 0.000 2.485 83 L HA 0.199 4.540 4.340 0.002 0.000 0.275 83 L C 0.957 178.012 176.870 0.308 0.000 1.207 83 L CA 0.337 55.348 54.840 0.285 0.000 0.855 83 L CB 0.326 42.466 42.059 0.135 0.000 1.114 83 L HN 0.622 nan 8.230 nan 0.000 0.485 84 S N 0.570 116.427 115.700 0.262 0.000 2.747 84 S HA 0.708 5.179 4.470 0.002 0.000 0.300 84 S C -0.165 174.545 174.600 0.182 0.000 1.121 84 S CA -0.527 57.824 58.200 0.252 0.000 0.995 84 S CB 1.952 65.354 63.200 0.336 0.000 1.113 84 S HN 0.676 nan 8.310 nan 0.000 0.547 85 T N -2.644 112.006 114.554 0.159 0.000 2.922 85 T HA 0.586 4.937 4.350 0.002 0.000 0.281 85 T C -2.416 172.310 174.700 0.042 0.000 1.005 85 T CA -1.875 60.265 62.100 0.066 0.000 0.982 85 T CB 0.382 69.251 68.868 0.001 0.000 1.158 85 T HN 0.358 nan 8.240 nan 0.000 0.566 86 P HA 0.158 nan 4.420 nan 0.000 0.242 86 P C 0.025 177.278 177.300 -0.079 0.000 1.197 86 P CA 0.152 63.227 63.100 -0.042 0.000 0.765 86 P CB -0.097 31.575 31.700 -0.046 0.000 0.936 87 E N 1.814 121.935 120.200 -0.133 0.000 2.694 87 E HA -0.029 4.322 4.350 0.002 0.000 0.250 87 E C -1.964 174.548 176.600 -0.146 0.000 0.963 87 E CA -1.603 54.629 56.400 -0.281 0.000 0.949 87 E CB -0.613 28.656 29.700 -0.718 0.000 0.911 87 E HN 0.133 nan 8.360 nan 0.000 0.500 88 P HA -0.064 nan 4.420 nan 0.000 0.265 88 P C -0.422 176.951 177.300 0.122 0.000 1.187 88 P CA 0.538 63.623 63.100 -0.025 0.000 0.766 88 P CB 0.430 32.107 31.700 -0.037 0.000 0.820 89 M N 4.433 124.074 119.600 0.068 0.000 2.245 89 M HA 0.165 4.646 4.480 0.002 0.000 0.344 89 M C -1.838 174.531 176.300 0.115 0.000 1.170 89 M CA -1.372 54.004 55.300 0.127 0.000 1.135 89 M CB -0.264 32.292 32.600 -0.075 0.000 1.574 89 M HN 0.206 nan 8.290 nan 0.000 0.452 90 P HA 0.024 nan 4.420 nan 0.000 0.265 90 P C 0.391 177.710 177.300 0.032 0.000 1.193 90 P CA 0.342 63.494 63.100 0.086 0.000 0.765 90 P CB 0.507 32.242 31.700 0.058 0.000 0.823 91 M N 1.667 121.281 119.600 0.023 0.000 2.149 91 M HA -0.179 4.301 4.480 0.002 0.000 0.261 91 M C 1.889 178.191 176.300 0.003 0.000 1.064 91 M CA 2.208 57.512 55.300 0.007 0.000 1.102 91 M CB -0.551 32.052 32.600 0.005 0.000 1.369 91 M HN 0.451 nan 8.290 nan 0.000 0.408 92 S N -0.046 115.658 115.700 0.006 0.000 2.447 92 S HA -0.102 4.369 4.470 0.002 0.000 0.233 92 S C 1.316 175.914 174.600 -0.003 0.000 1.006 92 S CA 1.002 59.203 58.200 0.002 0.000 0.957 92 S CB -0.436 62.766 63.200 0.003 0.000 0.773 92 S HN 0.633 nan 8.310 nan 0.000 0.507 93 M N -0.861 118.733 119.600 -0.010 0.000 2.908 93 M HA -0.194 4.287 4.480 0.002 0.000 0.191 93 M C 0.373 176.648 176.300 -0.042 0.000 0.619 93 M CA 0.539 55.823 55.300 -0.028 0.000 0.709 93 M CB -2.239 30.349 32.600 -0.019 0.000 2.554 93 M HN 0.584 nan 8.290 nan 0.000 0.356 94 A N 0.010 122.812 122.820 -0.029 0.000 2.286 94 A HA 0.721 5.042 4.320 0.002 0.000 0.286 94 A C -2.152 175.397 177.584 -0.058 0.000 1.097 94 A CA -1.137 50.885 52.037 -0.024 0.000 0.821 94 A CB 0.102 19.098 19.000 -0.007 0.000 1.076 94 A HN 0.089 nan 8.150 nan 0.000 0.490 95 P HA 0.160 nan 4.420 nan 0.000 0.265 95 P C -0.835 176.412 177.300 -0.088 0.000 1.187 95 P CA 0.528 63.594 63.100 -0.056 0.000 0.766 95 P CB 0.236 31.959 31.700 0.038 0.000 0.820 96 I N 1.954 122.425 120.570 -0.165 0.000 2.385 96 I HA 0.385 4.556 4.170 0.002 0.000 0.294 96 I C 0.872 176.922 176.117 -0.112 0.000 0.988 96 I CA -0.098 61.097 61.300 -0.175 0.000 1.265 96 I CB 1.366 39.134 38.000 -0.388 0.000 1.388 96 I HN 0.352 nan 8.210 nan 0.000 0.480 97 T N 1.374 115.891 114.554 -0.061 0.000 2.901 97 T HA 0.759 5.110 4.350 0.002 0.000 0.293 97 T C 0.446 175.132 174.700 -0.022 0.000 1.084 97 T CA -0.183 61.895 62.100 -0.036 0.000 1.008 97 T CB 1.560 70.415 68.868 -0.021 0.000 1.170 97 T HN 1.057 nan 8.240 nan 0.000 0.509 98 G N 1.636 110.428 108.800 -0.013 0.000 2.627 98 G HA2 -0.386 3.575 3.960 0.002 0.000 0.312 98 G HA3 -0.386 3.575 3.960 0.002 0.000 0.312 98 G C 0.789 175.680 174.900 -0.014 0.000 1.299 98 G CA 1.178 46.275 45.100 -0.006 0.000 0.989 98 G HN 1.232 nan 8.290 nan 0.000 0.547 99 E N 0.792 120.984 120.200 -0.012 0.000 2.267 99 E HA -0.099 4.252 4.350 0.002 0.000 0.197 99 E C 2.200 178.791 176.600 -0.014 0.000 0.998 99 E CA 1.852 58.239 56.400 -0.020 0.000 0.830 99 E CB -0.347 29.347 29.700 -0.011 0.000 0.751 99 E HN 0.458 nan 8.360 nan 0.000 0.491 100 N N 0.055 118.760 118.700 0.008 0.000 2.519 100 N HA -0.108 4.633 4.740 0.002 0.000 0.186 100 N C 1.492 177.077 175.510 0.124 0.000 1.062 100 N CA 0.910 53.995 53.050 0.059 0.000 0.910 100 N CB -0.055 38.468 38.487 0.060 0.000 0.958 100 N HN 0.385 nan 8.380 nan 0.000 0.445 101 I N 0.558 121.137 120.570 0.016 0.000 2.500 101 I HA -0.135 4.036 4.170 0.002 0.000 0.252 101 I C 2.565 178.659 176.117 -0.039 0.000 1.142 101 I CA 0.346 61.630 61.300 -0.027 0.000 1.451 101 I CB -0.126 37.764 38.000 -0.182 0.000 1.093 101 I HN 0.036 nan 8.210 nan 0.000 0.430 102 R N 1.433 121.843 120.500 -0.148 0.000 2.134 102 R HA -0.217 4.124 4.340 0.002 0.000 0.248 102 R C -0.530 175.709 176.300 -0.101 0.000 1.143 102 R CA 2.266 58.252 56.100 -0.190 0.000 0.957 102 R CB -1.345 28.884 30.300 -0.117 0.000 0.867 102 R HN 0.222 nan 8.270 nan 0.000 0.441 103 P HA -0.130 nan 4.420 nan 0.000 0.223 103 P C 0.334 177.448 177.300 -0.310 0.000 1.144 103 P CA 1.285 64.249 63.100 -0.227 0.000 0.783 103 P CB -0.028 31.460 31.700 -0.353 0.000 0.771 104 F N -1.788 118.106 119.950 -0.093 0.000 2.754 104 F HA 0.109 4.637 4.527 0.002 0.000 0.297 104 F C 1.141 176.913 175.800 -0.048 0.000 1.122 104 F CA -0.048 57.924 58.000 -0.047 0.000 1.400 104 F CB -0.116 38.851 39.000 -0.055 0.000 1.117 104 F HN -0.213 nan 8.300 nan 0.000 0.587 105 I N 0.308 120.899 120.570 0.036 0.000 2.342 105 I HA 0.115 4.285 4.170 0.002 0.000 0.291 105 I C 0.742 176.944 176.117 0.141 0.000 1.010 105 I CA -0.542 60.777 61.300 0.033 0.000 1.308 105 I CB 0.782 38.617 38.000 -0.274 0.000 1.400 105 I HN -0.137 nan 8.210 nan 0.000 0.488 106 S N 7.088 122.922 115.700 0.222 0.000 2.579 106 S HA 0.305 4.776 4.470 0.002 0.000 0.275 106 S C 0.231 174.975 174.600 0.240 0.000 1.345 106 S CA -0.381 57.944 58.200 0.209 0.000 1.031 106 S CB 0.571 63.908 63.200 0.229 0.000 0.892 106 S HN 0.450 nan 8.310 nan 0.000 0.529 107 R N 1.111 121.696 120.500 0.142 0.000 2.758 107 R HA 0.660 5.001 4.340 0.002 0.000 0.265 107 R C -0.339 176.032 176.300 0.119 0.000 1.016 107 R CA -0.540 55.604 56.100 0.072 0.000 1.040 107 R CB 0.809 31.082 30.300 -0.045 0.000 1.152 107 R HN 0.896 nan 8.270 nan 0.000 0.503 108 c N -1.807 116.842 118.600 0.081 0.000 3.171 108 c HA 0.962 5.533 4.570 0.002 0.000 0.308 108 c C -0.587 173.482 174.090 -0.035 0.000 1.334 108 c CA -1.232 55.081 56.329 -0.027 0.000 1.473 108 c CB 1.503 43.964 42.510 -0.081 0.000 1.866 108 c HN 0.826 nan 8.230 nan 0.000 0.465 109 A N 0.651 123.374 122.820 -0.162 0.000 2.393 109 A HA 0.791 5.112 4.320 0.002 0.000 0.306 109 A C -1.184 176.195 177.584 -0.340 0.000 1.050 109 A CA -0.422 51.473 52.037 -0.236 0.000 0.724 109 A CB 1.295 20.230 19.000 -0.109 0.000 1.248 109 A HN 1.358 nan 8.150 nan 0.000 0.424 110 V N 1.747 121.337 119.914 -0.540 0.000 2.347 110 V HA 0.413 4.534 4.120 0.002 0.000 0.280 110 V C -0.301 175.608 176.094 -0.309 0.000 1.021 110 V CA -0.392 61.628 62.300 -0.467 0.000 0.847 110 V CB 0.633 31.964 31.823 -0.821 0.000 0.990 110 V HN 1.016 nan 8.190 nan 0.000 0.444 111 c N 3.536 122.053 118.600 -0.139 0.000 2.614 111 c HA 0.605 5.176 4.570 0.002 0.000 0.320 111 c C 0.163 174.251 174.090 -0.004 0.000 1.200 111 c CA -1.032 55.258 56.329 -0.065 0.000 1.700 111 c CB 1.387 43.887 42.510 -0.016 0.000 2.275 111 c HN 0.916 nan 8.230 nan 0.000 0.492 112 E N 1.091 121.297 120.200 0.011 0.000 2.174 112 E HA 0.600 4.951 4.350 0.002 0.000 0.282 112 E C -0.515 176.121 176.600 0.061 0.000 0.992 112 E CA -0.115 56.310 56.400 0.042 0.000 0.803 112 E CB 0.950 30.666 29.700 0.028 0.000 1.090 112 E HN 0.870 nan 8.360 nan 0.000 0.396 113 A N 4.994 127.876 122.820 0.104 0.000 2.337 113 A HA 0.503 4.824 4.320 0.002 0.000 0.331 113 A C -1.973 175.706 177.584 0.159 0.000 1.137 113 A CA -1.396 50.707 52.037 0.110 0.000 0.807 113 A CB 1.096 20.157 19.000 0.101 0.000 1.250 113 A HN 0.689 nan 8.150 nan 0.000 0.468 114 P HA 0.152 nan 4.420 nan 0.000 0.233 114 P C 0.278 177.718 177.300 0.234 0.000 1.167 114 P CA 1.416 64.588 63.100 0.120 0.000 0.770 114 P CB 0.349 32.077 31.700 0.047 0.000 0.837 115 A N -0.935 122.007 122.820 0.204 0.000 2.609 115 A HA 0.637 4.958 4.320 0.002 0.000 0.291 115 A C -0.325 177.079 177.584 -0.300 0.000 1.096 115 A CA -0.824 51.229 52.037 0.028 0.000 0.684 115 A CB 0.701 19.602 19.000 -0.165 0.000 1.282 115 A HN -0.124 nan 8.150 nan 0.000 0.412 116 M N 0.674 119.817 119.600 -0.762 0.000 2.250 116 M HA 0.324 4.805 4.480 0.002 0.000 0.325 116 M C -0.616 175.575 176.300 -0.181 0.000 1.084 116 M CA 0.393 55.320 55.300 -0.621 0.000 1.161 116 M CB 0.556 32.798 32.600 -0.595 0.000 1.481 116 M HN 0.393 nan 8.290 nan 0.000 0.449 117 V N 3.734 123.612 119.914 -0.060 0.000 2.604 117 V HA 0.628 4.749 4.120 0.002 0.000 0.305 117 V C -0.236 175.881 176.094 0.039 0.000 1.043 117 V CA -0.748 61.576 62.300 0.039 0.000 0.888 117 V CB 1.748 33.549 31.823 -0.037 0.000 0.995 117 V HN 0.975 nan 8.190 nan 0.000 0.429 118 M N 3.203 122.818 119.600 0.024 0.000 2.704 118 M HA 1.036 5.517 4.480 0.002 0.000 0.284 118 M C -0.907 175.277 176.300 -0.192 0.000 1.275 118 M CA -0.789 54.454 55.300 -0.095 0.000 0.811 118 M CB 2.407 34.900 32.600 -0.178 0.000 1.741 118 M HN 0.585 nan 8.290 nan 0.000 0.458 119 A N 1.020 123.726 122.820 -0.191 0.000 2.374 119 A HA 0.873 5.194 4.320 0.002 0.000 0.317 119 A C -0.747 176.641 177.584 -0.326 0.000 1.094 119 A CA -0.720 51.157 52.037 -0.266 0.000 0.765 119 A CB 1.595 20.485 19.000 -0.183 0.000 1.268 119 A HN 1.285 nan 8.150 nan 0.000 0.438 120 V N -0.145 119.512 119.914 -0.429 0.000 2.735 120 V HA 0.710 4.831 4.120 0.002 0.000 0.310 120 V C -0.758 175.040 176.094 -0.494 0.000 1.061 120 V CA -0.716 61.372 62.300 -0.353 0.000 0.913 120 V CB 1.649 33.316 31.823 -0.260 0.000 1.005 120 V HN 0.886 nan 8.190 nan 0.000 0.428 121 H N 2.620 121.665 119.070 -0.042 0.000 2.538 121 H HA 0.449 5.006 4.556 0.002 0.000 0.353 121 H C 0.614 175.932 175.328 -0.016 0.000 1.109 121 H CA 0.114 56.159 56.048 -0.006 0.000 1.192 121 H CB 2.454 32.230 29.762 0.024 0.000 1.555 121 H HN 0.881 nan 8.280 nan 0.000 0.518 122 S N 1.506 117.259 115.700 0.088 0.000 2.470 122 S HA -0.081 4.390 4.470 0.002 0.000 0.222 122 S C 0.615 175.242 174.600 0.045 0.000 1.024 122 S CA 0.106 58.328 58.200 0.038 0.000 0.931 122 S CB 0.179 63.382 63.200 0.005 0.000 0.791 122 S HN 0.744 nan 8.310 nan 0.000 0.513 123 Q N 1.192 121.038 119.800 0.076 0.000 2.494 123 Q HA -0.150 4.191 4.340 0.002 0.000 0.272 123 Q C -0.025 175.991 176.000 0.027 0.000 1.145 123 Q CA 0.929 56.766 55.803 0.056 0.000 0.943 123 Q CB -2.606 26.152 28.738 0.032 0.000 1.338 123 Q HN 0.924 nan 8.270 nan 0.000 0.492 124 T N -3.995 110.572 114.554 0.021 0.000 2.731 124 T HA 0.590 4.941 4.350 0.002 0.000 0.300 124 T C 0.563 175.251 174.700 -0.020 0.000 1.283 124 T CA -0.385 61.710 62.100 -0.009 0.000 1.005 124 T CB 0.599 69.456 68.868 -0.018 0.000 1.420 124 T HN 0.202 nan 8.240 nan 0.000 0.503 125 I N -1.626 118.916 120.570 -0.047 0.000 3.291 125 I HA 0.214 4.385 4.170 0.002 0.000 0.279 125 I C 0.672 176.755 176.117 -0.056 0.000 1.294 125 I CA 0.066 61.331 61.300 -0.059 0.000 1.428 125 I CB -0.918 37.030 38.000 -0.085 0.000 1.070 125 I HN 0.421 nan 8.210 nan 0.000 0.478 126 Q N 1.862 121.635 119.800 -0.045 0.000 2.293 126 Q HA 0.402 4.743 4.340 0.002 0.000 0.251 126 Q C -0.118 175.854 176.000 -0.048 0.000 0.930 126 Q CA -0.300 55.478 55.803 -0.042 0.000 0.893 126 Q CB 2.055 30.773 28.738 -0.033 0.000 1.215 126 Q HN 0.400 nan 8.270 nan 0.000 0.425 127 I N 5.305 125.844 120.570 -0.052 0.000 2.452 127 I HA 0.077 4.248 4.170 0.002 0.000 0.287 127 I C -1.720 174.366 176.117 -0.052 0.000 1.079 127 I CA -1.675 59.589 61.300 -0.060 0.000 1.387 127 I CB 0.786 38.753 38.000 -0.056 0.000 1.404 127 I HN 0.241 nan 8.210 nan 0.000 0.522 128 P HA 0.091 nan 4.420 nan 0.000 0.276 128 P C -1.014 176.240 177.300 -0.075 0.000 1.243 128 P CA -0.301 62.759 63.100 -0.066 0.000 0.768 128 P CB 0.647 32.299 31.700 -0.080 0.000 0.856 129 Q N 1.377 121.140 119.800 -0.062 0.000 2.394 129 Q HA 0.197 4.538 4.340 0.002 0.000 0.248 129 Q C 0.045 175.997 176.000 -0.081 0.000 0.992 129 Q CA -0.279 55.491 55.803 -0.056 0.000 0.888 129 Q CB 0.507 29.222 28.738 -0.038 0.000 1.257 129 Q HN 0.513 nan 8.270 nan 0.000 0.462 130 c N 2.741 121.302 118.600 -0.065 0.000 2.605 130 c HA 0.262 4.833 4.570 0.002 0.000 0.404 130 c C -1.741 172.300 174.090 -0.081 0.000 1.284 130 c CA -1.050 55.228 56.329 -0.085 0.000 2.199 130 c CB -0.590 41.919 42.510 -0.002 0.000 2.647 130 c HN 0.655 nan 8.230 nan 0.000 0.604 131 P HA 0.115 nan 4.420 nan 0.000 0.269 131 P C -0.248 177.096 177.300 0.074 0.000 1.215 131 P CA 0.190 63.199 63.100 -0.153 0.000 0.780 131 P CB 0.224 31.661 31.700 -0.438 0.000 0.898 132 T N 1.994 116.601 114.554 0.089 0.000 2.908 132 T HA 0.306 4.657 4.350 0.002 0.000 0.301 132 T C 1.366 176.213 174.700 0.246 0.000 1.019 132 T CA 1.525 63.702 62.100 0.128 0.000 1.152 132 T CB -0.401 68.513 68.868 0.077 0.000 0.966 132 T HN 0.823 nan 8.240 nan 0.000 0.540 133 G N 2.282 111.195 108.800 0.188 0.000 2.194 133 G HA2 -0.178 3.783 3.960 0.002 0.000 0.236 133 G HA3 -0.178 3.783 3.960 0.002 0.000 0.236 133 G C -0.321 174.602 174.900 0.039 0.000 0.987 133 G CA -0.640 44.526 45.100 0.109 0.000 0.635 133 G HN 0.632 nan 8.290 nan 0.000 0.520 134 W N 1.635 122.911 121.300 -0.040 0.000 2.666 134 W HA 0.727 5.388 4.660 0.002 0.000 0.334 134 W C 0.527 177.016 176.519 -0.050 0.000 1.051 134 W CA -0.294 57.019 57.345 -0.052 0.000 1.224 134 W CB 1.678 31.096 29.460 -0.069 0.000 1.405 134 W HN 0.509 nan 8.180 nan 0.000 0.513 135 S N 0.475 116.261 115.700 0.144 0.000 2.593 135 S HA 0.661 5.132 4.470 0.002 0.000 0.297 135 S C -0.219 174.416 174.600 0.059 0.000 1.112 135 S CA -0.859 57.386 58.200 0.075 0.000 1.043 135 S CB 1.728 64.947 63.200 0.032 0.000 1.054 135 S HN 0.377 nan 8.310 nan 0.000 0.516 136 S N 0.600 116.318 115.700 0.030 0.000 2.565 136 S HA 0.414 4.885 4.470 0.002 0.000 0.276 136 S C 0.538 175.141 174.600 0.005 0.000 1.326 136 S CA -0.759 57.441 58.200 -0.001 0.000 1.045 136 S CB -0.161 63.043 63.200 0.006 0.000 0.918 136 S HN 0.712 nan 8.310 nan 0.000 0.505 137 L N 2.448 123.641 121.223 -0.049 0.000 2.526 137 L HA 0.437 4.778 4.340 0.002 0.000 0.210 137 L C -0.196 176.813 176.870 0.231 0.000 1.048 137 L CA -0.110 54.744 54.840 0.024 0.000 0.852 137 L CB 0.297 42.267 42.059 -0.148 0.000 1.128 137 L HN 0.880 nan 8.230 nan 0.000 0.482 138 W N 0.400 121.721 121.300 0.035 0.000 2.986 138 W HA 0.515 5.176 4.660 0.001 0.000 0.345 138 W C -1.875 174.658 176.519 0.023 0.000 1.191 138 W CA -1.790 55.576 57.345 0.036 0.000 1.170 138 W CB -0.135 29.357 29.460 0.053 0.000 1.438 138 W HN -0.048 nan 8.180 nan 0.000 0.567 139 I N 0.690 121.494 120.570 0.391 0.000 2.846 139 I HA 1.105 5.276 4.170 0.002 0.000 0.307 139 I C 0.154 176.456 176.117 0.308 0.000 1.053 139 I CA -0.712 60.719 61.300 0.220 0.000 1.050 139 I CB 1.994 40.039 38.000 0.075 0.000 1.239 139 I HN 1.087 nan 8.210 nan 0.000 0.439 140 G N 2.172 111.072 108.800 0.165 0.000 2.588 140 G HA2 0.481 4.442 3.960 0.002 0.000 0.281 140 G HA3 0.481 4.442 3.960 0.002 0.000 0.281 140 G C -2.243 172.632 174.900 -0.042 0.000 1.223 140 G CA -0.630 44.585 45.100 0.191 0.000 0.871 140 G HN 0.577 nan 8.290 nan 0.000 0.492 141 Y N 0.408 120.939 120.300 0.385 0.000 2.429 141 Y HA 0.589 5.140 4.550 0.001 0.000 0.342 141 Y C 0.537 176.835 175.900 0.664 0.000 1.004 141 Y CA -0.750 57.624 58.100 0.457 0.000 1.075 141 Y CB 2.443 41.155 38.460 0.421 0.000 1.214 141 Y HN 0.293 nan 8.280 nan 0.000 0.455 142 S N 3.568 119.724 115.700 0.761 0.000 2.437 142 S HA 0.093 4.564 4.470 0.002 0.000 0.304 142 S C -0.824 174.213 174.600 0.728 0.000 1.167 142 S CA -0.175 58.436 58.200 0.685 0.000 1.106 142 S CB -0.772 62.714 63.200 0.477 0.000 1.099 142 S HN 0.403 nan 8.310 nan 0.000 0.524 143 F N 4.916 125.038 119.950 0.287 0.000 2.391 143 F HA 0.401 4.929 4.527 0.002 0.000 0.359 143 F C 0.620 176.338 175.800 -0.137 0.000 1.122 143 F CA -0.955 56.920 58.000 -0.208 0.000 1.120 143 F CB 0.454 39.273 39.000 -0.303 0.000 1.142 143 F HN 0.305 nan 8.300 nan 0.000 0.483 144 V N 5.945 125.618 119.914 -0.400 0.000 2.490 144 V HA 0.123 4.244 4.120 0.002 0.000 0.238 144 V C 0.617 176.350 176.094 -0.601 0.000 1.056 144 V CA 1.380 63.444 62.300 -0.395 0.000 1.075 144 V CB -0.391 31.316 31.823 -0.195 0.000 0.746 144 V HN 0.774 nan 8.190 nan 0.000 0.479 145 M N -0.270 118.956 119.600 -0.624 0.000 3.331 145 M HA 0.625 5.106 4.480 0.002 0.000 0.281 145 M C -1.434 174.654 176.300 -0.353 0.000 1.338 145 M CA -0.788 54.111 55.300 -0.669 0.000 0.827 145 M CB 2.394 34.611 32.600 -0.639 0.000 1.674 145 M HN 0.319 nan 8.290 nan 0.000 0.477 146 H N -1.394 117.526 119.070 -0.251 0.000 3.037 146 H HA 0.742 5.300 4.556 0.002 0.000 0.336 146 H C -2.031 173.259 175.328 -0.062 0.000 1.323 146 H CA -0.381 55.703 56.048 0.060 0.000 1.159 146 H CB 1.690 31.378 29.762 -0.123 0.000 1.882 146 H HN 1.007 nan 8.280 nan 0.000 0.535 147 T N -1.525 113.246 114.554 0.362 0.000 2.883 147 T HA 0.623 4.974 4.350 0.002 0.000 0.301 147 T C -0.385 174.542 174.700 0.379 0.000 1.158 147 T CA -0.258 61.975 62.100 0.222 0.000 1.007 147 T CB 2.700 71.722 68.868 0.256 0.000 1.186 147 T HN 0.708 nan 8.240 nan 0.000 0.499 148 S N -0.032 115.818 115.700 0.250 0.000 4.143 148 S HA 0.746 5.217 4.470 0.002 0.000 0.215 148 S C -0.078 174.618 174.600 0.160 0.000 1.163 148 S CA 0.073 58.453 58.200 0.299 0.000 1.458 148 S CB -0.154 63.334 63.200 0.480 0.000 1.636 148 S HN 1.494 nan 8.310 nan 0.000 0.716 149 A N 0.547 123.440 122.820 0.122 0.000 2.567 149 A HA 0.440 4.761 4.320 0.002 0.000 0.240 149 A C 1.409 178.966 177.584 -0.045 0.000 1.053 149 A CA 0.937 52.947 52.037 -0.046 0.000 0.755 149 A CB -1.472 17.265 19.000 -0.438 0.000 0.978 149 A HN 2.074 nan 8.150 nan 0.000 0.507 150 G N 1.150 109.952 108.800 0.004 0.000 2.187 150 G HA2 0.068 4.029 3.960 0.002 0.000 0.261 150 G HA3 0.068 4.029 3.960 0.002 0.000 0.261 150 G C 1.144 176.064 174.900 0.033 0.000 1.000 150 G CA 1.291 46.404 45.100 0.023 0.000 0.718 150 G HN 2.734 nan 8.290 nan 0.000 0.519 151 A N -2.390 120.464 122.820 0.057 0.000 2.899 151 A HA -0.166 4.154 4.320 0.002 0.000 0.257 151 A C 0.752 178.350 177.584 0.023 0.000 1.335 151 A CA 2.326 54.410 52.037 0.079 0.000 0.924 151 A CB -1.288 17.759 19.000 0.079 0.000 1.105 151 A HN 0.968 nan 8.150 nan 0.000 0.765 152 E N -0.657 119.545 120.200 0.002 0.000 2.314 152 E HA 0.670 5.021 4.350 0.002 0.000 0.262 152 E C 0.756 177.289 176.600 -0.111 0.000 1.093 152 E CA 0.784 57.159 56.400 -0.042 0.000 0.908 152 E CB 1.443 31.144 29.700 0.001 0.000 1.091 152 E HN 1.289 nan 8.360 nan 0.000 0.425 153 G N -0.316 108.314 108.800 -0.283 0.000 2.348 153 G HA2 0.426 4.387 3.960 0.002 0.000 0.296 153 G HA3 0.426 4.387 3.960 0.002 0.000 0.296 153 G C -1.069 173.328 174.900 -0.840 0.000 1.258 153 G CA 0.130 44.791 45.100 -0.732 0.000 0.868 153 G HN 0.664 nan 8.290 nan 0.000 0.488 154 S N -2.224 112.739 115.700 -1.229 0.000 2.790 154 S HA 0.955 5.425 4.470 0.002 0.000 0.292 154 S C -0.082 173.856 174.600 -1.102 0.000 1.197 154 S CA 0.255 57.920 58.200 -0.891 0.000 0.851 154 S CB 1.456 64.295 63.200 -0.603 0.000 1.217 154 S HN 2.385 nan 8.310 nan 0.000 0.526 155 G N -0.579 107.832 108.800 -0.649 0.000 2.721 155 G HA2 0.630 4.591 3.960 0.002 0.000 0.296 155 G HA3 0.630 4.591 3.960 0.002 0.000 0.296 155 G C -2.042 172.648 174.900 -0.349 0.000 1.383 155 G CA -0.706 44.048 45.100 -0.576 0.000 0.788 155 G HN 0.590 nan 8.290 nan 0.000 0.500 156 Q N -0.697 118.909 119.800 -0.324 0.000 2.297 156 Q HA 0.688 5.029 4.340 0.002 0.000 0.268 156 Q C -0.245 175.679 176.000 -0.128 0.000 1.045 156 Q CA -0.904 54.796 55.803 -0.171 0.000 0.861 156 Q CB 2.039 30.707 28.738 -0.117 0.000 1.344 156 Q HN 0.804 nan 8.270 nan 0.000 0.452 157 A N 1.907 124.694 122.820 -0.055 0.000 2.320 157 A HA 0.324 4.645 4.320 0.002 0.000 0.287 157 A C 0.924 178.511 177.584 0.005 0.000 1.181 157 A CA -0.349 51.665 52.037 -0.037 0.000 0.831 157 A CB -0.040 18.953 19.000 -0.012 0.000 1.102 157 A HN 0.809 nan 8.150 nan 0.000 0.513 158 L N 2.084 123.296 121.223 -0.018 0.000 2.353 158 L HA -0.191 4.150 4.340 0.002 0.000 0.220 158 L C 2.532 179.519 176.870 0.195 0.000 1.133 158 L CA 1.375 56.238 54.840 0.038 0.000 0.798 158 L CB -0.272 41.719 42.059 -0.115 0.000 0.922 158 L HN 0.839 nan 8.230 nan 0.000 0.445 159 A N -1.348 121.519 122.820 0.078 0.000 2.178 159 A HA 0.020 4.340 4.320 0.002 0.000 0.211 159 A C 1.366 178.966 177.584 0.026 0.000 1.157 159 A CA 0.267 52.326 52.037 0.035 0.000 0.780 159 A CB -0.036 18.961 19.000 -0.006 0.000 0.828 159 A HN 0.284 nan 8.150 nan 0.000 0.476 160 S N -0.383 115.354 115.700 0.062 0.000 2.586 160 S HA 0.402 4.873 4.470 0.002 0.000 0.274 160 S C -1.847 172.815 174.600 0.104 0.000 1.281 160 S CA -1.368 56.873 58.200 0.068 0.000 1.035 160 S CB 1.078 64.323 63.200 0.076 0.000 0.962 160 S HN 0.048 nan 8.310 nan 0.000 0.512 161 P HA 0.040 nan 4.420 nan 0.000 0.222 161 P C 1.360 178.863 177.300 0.339 0.000 1.147 161 P CA 0.908 64.095 63.100 0.144 0.000 0.790 161 P CB -0.169 31.598 31.700 0.112 0.000 0.780 162 G N 0.033 109.007 108.800 0.289 0.000 2.470 162 G HA2 -0.213 3.748 3.960 0.002 0.000 0.220 162 G HA3 -0.213 3.748 3.960 0.002 0.000 0.220 162 G C 1.398 176.493 174.900 0.326 0.000 1.121 162 G CA 0.952 46.241 45.100 0.314 0.000 0.766 162 G HN 0.416 nan 8.290 nan 0.000 0.553 163 S N -1.924 113.953 115.700 0.294 0.000 2.631 163 S HA 0.163 4.634 4.470 0.002 0.000 0.217 163 S C 0.609 175.504 174.600 0.492 0.000 0.958 163 S CA -0.193 58.203 58.200 0.327 0.000 0.920 163 S CB -0.240 63.113 63.200 0.255 0.000 0.776 163 S HN 0.173 nan 8.310 nan 0.000 0.517 164 c N 2.583 121.467 118.600 0.473 0.000 2.521 164 c HA 0.567 5.138 4.570 0.002 0.000 0.291 164 c C -0.272 174.167 174.090 0.582 0.000 1.074 164 c CA -1.118 55.516 56.329 0.507 0.000 1.495 164 c CB -1.246 41.474 42.510 0.349 0.000 1.862 164 c HN 0.621 nan 8.230 nan 0.000 0.418 165 L N 5.455 127.004 121.223 0.542 0.000 2.305 165 L HA 0.305 4.646 4.340 0.002 0.000 0.281 165 L C 1.400 178.531 176.870 0.435 0.000 1.085 165 L CA 0.095 55.184 54.840 0.414 0.000 0.813 165 L CB 1.171 43.412 42.059 0.303 0.000 1.157 165 L HN 0.682 nan 8.230 nan 0.000 0.436 166 E N 1.766 122.110 120.200 0.241 0.000 2.150 166 E HA -0.101 4.250 4.350 0.002 0.000 0.193 166 E C -0.166 176.611 176.600 0.295 0.000 0.985 166 E CA 0.931 57.455 56.400 0.208 0.000 0.814 166 E CB 0.203 29.874 29.700 -0.049 0.000 0.752 166 E HN 0.595 nan 8.360 nan 0.000 0.466 167 E N 0.634 120.966 120.200 0.220 0.000 2.129 167 E HA 0.183 4.534 4.350 0.002 0.000 0.268 167 E C -1.220 175.423 176.600 0.072 0.000 0.900 167 E CA -0.602 55.892 56.400 0.157 0.000 0.755 167 E CB 1.123 30.862 29.700 0.064 0.000 1.117 167 E HN -0.011 nan 8.360 nan 0.000 0.410 168 F N 4.331 124.097 119.950 -0.307 0.000 2.495 168 F HA 0.184 4.712 4.527 0.001 0.000 0.365 168 F C -0.229 175.370 175.800 -0.334 0.000 1.090 168 F CA -0.008 57.614 58.000 -0.630 0.000 1.235 168 F CB 0.396 38.543 39.000 -1.422 0.000 1.119 168 F HN 0.239 nan 8.300 nan 0.000 0.562 169 R N 4.458 124.291 120.500 -1.112 0.000 2.538 169 R HA 0.138 4.479 4.340 0.002 0.000 0.292 169 R C 0.429 176.253 176.300 -0.793 0.000 1.008 169 R CA -0.570 55.119 56.100 -0.685 0.000 0.896 169 R CB 1.538 31.693 30.300 -0.241 0.000 1.187 169 R HN 0.775 nan 8.270 nan 0.000 0.440 170 S N 1.445 116.819 115.700 -0.543 0.000 2.402 170 S HA -0.027 4.444 4.470 0.002 0.000 0.229 170 S C 0.681 175.256 174.600 -0.042 0.000 1.021 170 S CA 1.482 59.553 58.200 -0.214 0.000 0.974 170 S CB 0.223 63.391 63.200 -0.053 0.000 0.800 170 S HN 0.667 nan 8.310 nan 0.000 0.484 171 A N 1.653 124.416 122.820 -0.095 0.000 2.842 171 A HA 0.544 4.865 4.320 0.002 0.000 0.339 171 A C -1.805 175.786 177.584 0.011 0.000 1.177 171 A CA -1.144 50.860 52.037 -0.055 0.000 0.797 171 A CB 0.890 19.816 19.000 -0.124 0.000 1.094 171 A HN 0.359 nan 8.150 nan 0.000 0.474 172 P HA 0.084 nan 4.420 nan 0.000 0.241 172 P C -0.128 177.326 177.300 0.258 0.000 1.191 172 P CA 0.643 63.798 63.100 0.092 0.000 0.771 172 P CB -0.267 31.390 31.700 -0.071 0.000 0.929 173 F N -1.263 118.792 119.950 0.175 0.000 2.629 173 F HA 0.711 5.238 4.527 0.001 0.000 0.316 173 F C -1.141 174.725 175.800 0.109 0.000 1.081 173 F CA -2.180 55.921 58.000 0.169 0.000 0.954 173 F CB 0.957 40.044 39.000 0.145 0.000 1.337 173 F HN -0.315 nan 8.300 nan 0.000 0.474 174 I N 1.238 121.899 120.570 0.151 0.000 2.646 174 I HA 0.401 4.572 4.170 0.002 0.000 0.299 174 I C -1.170 175.015 176.117 0.114 0.000 1.036 174 I CA -0.645 60.499 61.300 -0.260 0.000 1.074 174 I CB 1.988 39.703 38.000 -0.475 0.000 1.258 174 I HN 0.941 nan 8.210 nan 0.000 0.430 175 E N 6.504 126.698 120.200 -0.011 0.000 2.197 175 E HA 0.418 4.769 4.350 0.002 0.000 0.281 175 E C -1.684 174.728 176.600 -0.314 0.000 0.995 175 E CA -0.567 55.775 56.400 -0.096 0.000 0.808 175 E CB 1.263 31.094 29.700 0.220 0.000 1.093 175 E HN 0.660 nan 8.360 nan 0.000 0.394 176 c N 3.231 121.571 118.600 -0.433 0.000 2.667 176 c HA 0.606 5.177 4.570 0.002 0.000 0.323 176 c C -0.723 173.017 174.090 -0.584 0.000 1.214 176 c CA -0.668 55.387 56.329 -0.457 0.000 1.721 176 c CB 0.843 43.302 42.510 -0.085 0.000 2.275 176 c HN 0.880 nan 8.230 nan 0.000 0.491 177 H N -0.936 118.071 119.070 -0.105 0.000 2.834 177 H HA 0.471 5.028 4.556 0.001 0.000 0.369 177 H C 1.056 176.252 175.328 -0.219 0.000 1.174 177 H CA -0.195 55.723 56.048 -0.216 0.000 1.165 177 H CB 0.926 30.538 29.762 -0.251 0.000 1.820 177 H HN 0.745 nan 8.280 nan 0.000 0.558 178 G N 0.197 108.906 108.800 -0.152 0.000 2.470 178 G HA2 -0.214 3.747 3.960 0.002 0.000 0.220 178 G HA3 -0.214 3.747 3.960 0.002 0.000 0.220 178 G C 1.379 176.154 174.900 -0.208 0.000 1.121 178 G CA 0.298 45.241 45.100 -0.261 0.000 0.766 178 G HN 0.370 nan 8.290 nan 0.000 0.553 179 R N 0.258 120.685 120.500 -0.122 0.000 2.241 179 R HA 0.010 4.351 4.340 0.002 0.000 0.224 179 R C 1.918 178.179 176.300 -0.064 0.000 1.101 179 R CA 0.695 56.739 56.100 -0.093 0.000 0.995 179 R CB -0.713 29.550 30.300 -0.062 0.000 0.870 179 R HN 0.517 nan 8.270 nan 0.000 0.463 180 G N 0.907 109.673 108.800 -0.057 0.000 2.130 180 G HA2 -0.251 3.710 3.960 0.002 0.000 0.216 180 G HA3 -0.251 3.710 3.960 0.002 0.000 0.216 180 G C 0.127 175.016 174.900 -0.018 0.000 0.999 180 G CA 0.497 45.571 45.100 -0.043 0.000 0.686 180 G HN 0.445 nan 8.290 nan 0.000 0.515 181 T N -2.272 112.290 114.554 0.013 0.000 2.885 181 T HA 0.735 5.085 4.350 0.002 0.000 0.285 181 T C -0.028 174.633 174.700 -0.064 0.000 1.019 181 T CA -0.327 61.792 62.100 0.031 0.000 1.010 181 T CB 2.862 71.817 68.868 0.146 0.000 1.022 181 T HN 0.758 nan 8.240 nan 0.000 0.466 182 c N 2.266 120.788 118.600 -0.130 0.000 2.898 182 c HA 0.963 5.534 4.570 0.002 0.000 0.304 182 c C -0.251 173.667 174.090 -0.287 0.000 1.237 182 c CA -0.628 55.554 56.329 -0.245 0.000 1.529 182 c CB 1.754 44.112 42.510 -0.255 0.000 2.021 182 c HN 1.138 nan 8.230 nan 0.000 0.474 183 N N -0.859 117.622 118.700 -0.365 0.000 3.348 183 N HA 0.363 5.103 4.740 0.002 0.000 0.233 183 N C -2.267 172.851 175.510 -0.653 0.000 1.440 183 N CA -0.585 52.142 53.050 -0.538 0.000 0.887 183 N CB 0.683 38.784 38.487 -0.643 0.000 1.410 183 N HN 0.626 nan 8.380 nan 0.000 0.502 184 Y N 1.046 121.030 120.300 -0.527 0.000 2.328 184 Y HA 0.467 5.018 4.550 0.001 0.000 0.337 184 Y C -0.500 175.114 175.900 -0.477 0.000 1.008 184 Y CA -0.205 57.681 58.100 -0.358 0.000 1.129 184 Y CB 0.859 39.179 38.460 -0.233 0.000 1.185 184 Y HN 0.334 nan 8.280 nan 0.000 0.476 185 Y N 0.151 120.509 120.300 0.096 0.000 2.487 185 Y HA 0.476 5.026 4.550 0.001 0.000 0.337 185 Y C 1.087 176.990 175.900 0.005 0.000 1.076 185 Y CA -0.870 57.269 58.100 0.064 0.000 1.115 185 Y CB 1.758 40.271 38.460 0.089 0.000 1.235 185 Y HN 0.705 nan 8.280 nan 0.000 0.468 186 A N 1.313 124.221 122.820 0.148 0.000 2.076 186 A HA -0.240 4.081 4.320 0.002 0.000 0.220 186 A C 1.540 179.049 177.584 -0.126 0.000 1.160 186 A CA 2.017 54.065 52.037 0.018 0.000 0.653 186 A CB -0.744 18.278 19.000 0.038 0.000 0.801 186 A HN 0.831 nan 8.150 nan 0.000 0.455 187 N N 0.068 118.709 118.700 -0.099 0.000 2.322 187 N HA 0.285 5.026 4.740 0.002 0.000 0.194 187 N C 0.255 175.540 175.510 -0.376 0.000 1.126 187 N CA 0.560 53.420 53.050 -0.316 0.000 0.845 187 N CB -0.489 37.948 38.487 -0.084 0.000 0.976 187 N HN 0.298 nan 8.380 nan 0.000 0.475 188 A N 0.762 123.477 122.820 -0.176 0.000 2.395 188 A HA 0.343 4.664 4.320 0.002 0.000 0.286 188 A C -1.040 176.525 177.584 -0.032 0.000 1.193 188 A CA -0.305 51.731 52.037 -0.002 0.000 0.852 188 A CB -0.490 18.449 19.000 -0.102 0.000 1.118 188 A HN 0.382 nan 8.150 nan 0.000 0.524 189 Y N 1.691 122.176 120.300 0.309 0.000 2.393 189 Y HA 0.471 5.022 4.550 0.002 0.000 0.341 189 Y C 0.735 176.826 175.900 0.318 0.000 0.988 189 Y CA -0.596 57.614 58.100 0.183 0.000 1.078 189 Y CB 2.343 40.843 38.460 0.066 0.000 1.203 189 Y HN 0.742 nan 8.280 nan 0.000 0.453 190 S N 2.627 118.552 115.700 0.375 0.000 2.473 190 S HA 0.677 5.147 4.470 0.002 0.000 0.307 190 S C -1.229 173.436 174.600 0.108 0.000 1.094 190 S CA -0.722 57.742 58.200 0.440 0.000 1.070 190 S CB 0.685 64.220 63.200 0.558 0.000 1.019 190 S HN 0.439 nan 8.310 nan 0.000 0.480 191 F N 1.781 121.759 119.950 0.047 0.000 2.458 191 F HA 0.668 5.196 4.527 0.001 0.000 0.336 191 F C -0.565 175.162 175.800 -0.123 0.000 1.114 191 F CA -0.635 57.382 58.000 0.029 0.000 0.987 191 F CB 1.321 40.279 39.000 -0.070 0.000 1.130 191 F HN 0.617 nan 8.300 nan 0.000 0.458 192 W N 3.380 124.886 121.300 0.343 0.000 2.864 192 W HA 0.647 5.308 4.660 0.001 0.000 0.343 192 W C -1.102 175.543 176.519 0.210 0.000 1.109 192 W CA -0.932 56.609 57.345 0.328 0.000 1.192 192 W CB 0.875 30.576 29.460 0.402 0.000 1.426 192 W HN 0.172 nan 8.180 nan 0.000 0.529 193 L N 2.862 124.319 121.223 0.389 0.000 2.456 193 L HA 0.390 4.731 4.340 0.002 0.000 0.272 193 L C 0.771 177.782 176.870 0.235 0.000 1.189 193 L CA -0.282 54.687 54.840 0.215 0.000 0.846 193 L CB 0.140 42.268 42.059 0.114 0.000 1.111 193 L HN 0.629 nan 8.230 nan 0.000 0.475 194 A N 2.131 125.043 122.820 0.155 0.000 2.252 194 A HA 0.582 4.903 4.320 0.002 0.000 0.305 194 A C 0.116 177.749 177.584 0.082 0.000 1.097 194 A CA -0.423 51.689 52.037 0.125 0.000 0.849 194 A CB 0.762 19.819 19.000 0.096 0.000 1.142 194 A HN 0.716 nan 8.150 nan 0.000 0.499 195 T N -0.741 113.849 114.554 0.060 0.000 2.856 195 T HA 0.640 4.991 4.350 0.002 0.000 0.292 195 T C -0.352 174.352 174.700 0.007 0.000 0.980 195 T CA -0.149 61.965 62.100 0.023 0.000 1.091 195 T CB 0.132 68.993 68.868 -0.013 0.000 0.936 195 T HN 0.377 nan 8.240 nan 0.000 0.503 196 I N 1.991 122.558 120.570 -0.006 0.000 2.468 196 I HA 0.348 4.519 4.170 0.002 0.000 0.285 196 I C 0.201 176.304 176.117 -0.024 0.000 1.039 196 I CA -0.868 60.419 61.300 -0.021 0.000 1.074 196 I CB 2.038 40.015 38.000 -0.038 0.000 1.228 196 I HN 0.750 nan 8.210 nan 0.000 0.436 197 E N 5.572 125.758 120.200 -0.023 0.000 2.343 197 E HA 0.171 4.522 4.350 0.002 0.000 0.269 197 E C 1.151 177.743 176.600 -0.014 0.000 1.047 197 E CA -0.353 56.037 56.400 -0.018 0.000 0.874 197 E CB 1.255 30.947 29.700 -0.014 0.000 1.033 197 E HN 0.526 nan 8.360 nan 0.000 0.409 198 R N 1.638 122.135 120.500 -0.005 0.000 2.113 198 R HA -0.210 4.131 4.340 0.002 0.000 0.244 198 R C 1.914 178.227 176.300 0.022 0.000 1.142 198 R CA 2.360 58.466 56.100 0.009 0.000 0.953 198 R CB -0.335 29.975 30.300 0.017 0.000 0.860 198 R HN 0.628 nan 8.270 nan 0.000 0.438 199 S N -0.492 115.221 115.700 0.021 0.000 2.555 199 S HA -0.042 4.429 4.470 0.002 0.000 0.230 199 S C 1.121 175.737 174.600 0.027 0.000 0.978 199 S CA 0.845 59.065 58.200 0.033 0.000 0.934 199 S CB 0.083 63.298 63.200 0.025 0.000 0.766 199 S HN 0.502 nan 8.310 nan 0.000 0.533 200 E N 0.635 120.835 120.200 0.000 0.000 2.400 200 E HA 0.195 4.546 4.350 0.002 0.000 0.195 200 E C 1.712 178.272 176.600 -0.067 0.000 1.012 200 E CA 0.092 56.481 56.400 -0.018 0.000 0.875 200 E CB -0.234 29.453 29.700 -0.022 0.000 0.859 200 E HN 0.522 nan 8.360 nan 0.000 0.498 201 M N 0.187 119.723 119.600 -0.107 0.000 2.088 201 M HA -0.173 4.308 4.480 0.002 0.000 0.256 201 M C 0.668 176.641 176.300 -0.546 0.000 1.071 201 M CA 1.799 56.904 55.300 -0.324 0.000 1.097 201 M CB -0.178 32.223 32.600 -0.332 0.000 1.315 201 M HN 0.050 nan 8.290 nan 0.000 0.406 202 F N 0.387 120.338 119.950 0.002 0.000 2.942 202 F HA 0.366 4.893 4.527 0.001 0.000 0.324 202 F C 0.189 175.991 175.800 0.002 0.000 1.265 202 F CA -0.358 57.643 58.000 0.001 0.000 1.255 202 F CB 0.189 39.189 39.000 -0.000 0.000 1.048 202 F HN -0.080 nan 8.300 nan 0.000 0.512 203 K N 0.854 121.290 120.400 0.059 0.000 2.435 203 K HA 0.325 4.646 4.320 0.002 0.000 0.251 203 K C -0.485 176.126 176.600 0.017 0.000 0.954 203 K CA -1.045 55.272 56.287 0.050 0.000 0.820 203 K CB 1.796 34.318 32.500 0.037 0.000 1.292 203 K HN 0.013 nan 8.250 nan 0.000 0.436 204 K N 3.503 123.916 120.400 0.023 0.000 2.472 204 K HA 0.085 4.406 4.320 0.002 0.000 0.280 204 K C -2.219 174.384 176.600 0.004 0.000 1.028 204 K CA -0.902 55.393 56.287 0.013 0.000 1.045 204 K CB 0.261 32.771 32.500 0.016 0.000 0.902 204 K HN 0.259 nan 8.250 nan 0.000 0.478 205 P HA -0.006 nan 4.420 nan 0.000 0.266 205 P C -1.072 176.231 177.300 0.006 0.000 1.195 205 P CA 0.018 63.116 63.100 -0.003 0.000 0.768 205 P CB 0.653 32.351 31.700 -0.004 0.000 0.838 206 T N 4.670 119.229 114.554 0.009 0.000 2.727 206 T HA 0.318 4.669 4.350 0.002 0.000 0.298 206 T C -1.989 172.720 174.700 0.015 0.000 0.942 206 T CA -0.997 61.111 62.100 0.013 0.000 0.997 206 T CB -0.198 68.679 68.868 0.015 0.000 0.917 206 T HN 0.294 nan 8.240 nan 0.000 0.487 207 P HA 0.298 nan 4.420 nan 0.000 0.267 207 P C -0.774 176.532 177.300 0.010 0.000 1.200 207 P CA -0.296 62.811 63.100 0.011 0.000 0.772 207 P CB 0.474 32.179 31.700 0.008 0.000 0.855 208 S N -0.076 115.628 115.700 0.006 0.000 2.543 208 S HA 0.563 5.034 4.470 0.002 0.000 0.271 208 S C -0.990 173.598 174.600 -0.020 0.000 1.148 208 S CA -0.748 57.449 58.200 -0.004 0.000 0.914 208 S CB 1.217 64.420 63.200 0.005 0.000 1.096 208 S HN 0.220 nan 8.310 nan 0.000 0.471 209 T N 3.740 118.275 114.554 -0.032 0.000 2.786 209 T HA 0.556 4.907 4.350 0.002 0.000 0.283 209 T C -0.492 174.164 174.700 -0.074 0.000 0.992 209 T CA -0.505 61.571 62.100 -0.039 0.000 0.954 209 T CB 0.440 69.295 68.868 -0.022 0.000 0.934 209 T HN 0.608 nan 8.240 nan 0.000 0.440 210 L N 3.271 124.433 121.223 -0.102 0.000 2.325 210 L HA 0.630 4.971 4.340 0.002 0.000 0.278 210 L C 0.384 177.190 176.870 -0.108 0.000 1.023 210 L CA -1.002 53.740 54.840 -0.163 0.000 0.811 210 L CB 1.415 43.303 42.059 -0.284 0.000 1.249 210 L HN 0.346 nan 8.230 nan 0.000 0.431 211 K N 1.169 121.506 120.400 -0.105 0.000 2.306 211 K HA 0.687 5.008 4.320 0.002 0.000 0.236 211 K C -0.435 176.124 176.600 -0.069 0.000 1.013 211 K CA -1.020 55.227 56.287 -0.065 0.000 0.857 211 K CB 1.880 34.352 32.500 -0.047 0.000 1.214 211 K HN 0.665 nan 8.250 nan 0.000 0.449 212 A N 0.262 123.056 122.820 -0.044 0.000 2.608 212 A HA 0.214 4.535 4.320 0.002 0.000 0.239 212 A C 1.169 178.725 177.584 -0.046 0.000 1.018 212 A CA 1.559 53.574 52.037 -0.038 0.000 0.766 212 A CB -1.179 17.805 19.000 -0.027 0.000 0.928 212 A HN 0.969 nan 8.150 nan 0.000 0.512 213 G N 1.152 109.922 108.800 -0.049 0.000 2.176 213 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 213 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 213 G C 0.408 175.276 174.900 -0.052 0.000 0.979 213 G CA 0.821 45.895 45.100 -0.044 0.000 0.641 213 G HN 1.135 nan 8.290 nan 0.000 0.530 214 E N -0.519 119.625 120.200 -0.094 0.000 2.810 214 E HA 0.377 4.728 4.350 0.002 0.000 0.214 214 E C 1.867 178.316 176.600 -0.253 0.000 0.980 214 E CA -0.085 56.235 56.400 -0.134 0.000 1.159 214 E CB 0.161 29.751 29.700 -0.183 0.000 1.047 214 E HN 0.481 nan 8.360 nan 0.000 0.484 215 L N -0.339 120.751 121.223 -0.222 0.000 2.194 215 L HA 0.181 4.522 4.340 0.002 0.000 0.197 215 L C 2.366 178.939 176.870 -0.495 0.000 1.106 215 L CA 0.167 54.796 54.840 -0.351 0.000 0.785 215 L CB -0.510 41.349 42.059 -0.334 0.000 0.960 215 L HN -0.025 nan 8.230 nan 0.000 0.465 216 R N 0.396 120.498 120.500 -0.664 0.000 2.174 216 R HA -0.181 4.160 4.340 0.002 0.000 0.253 216 R C 1.941 178.145 176.300 -0.160 0.000 1.165 216 R CA 2.031 57.753 56.100 -0.630 0.000 0.984 216 R CB -0.823 29.260 30.300 -0.361 0.000 0.873 216 R HN 0.545 nan 8.270 nan 0.000 0.456 217 T N -2.991 111.549 114.554 -0.024 0.000 3.194 217 T HA 0.036 4.387 4.350 0.002 0.000 0.251 217 T C 0.364 174.971 174.700 -0.156 0.000 1.132 217 T CA 0.491 62.580 62.100 -0.018 0.000 1.028 217 T CB -0.002 68.851 68.868 -0.024 0.000 0.976 217 T HN 0.320 nan 8.240 nan 0.000 0.535 218 H N -0.510 118.479 119.070 -0.135 0.000 2.916 218 H HA 0.540 5.097 4.556 0.001 0.000 0.262 218 H C -0.424 174.863 175.328 -0.068 0.000 1.178 218 H CA -0.545 55.450 56.048 -0.088 0.000 1.090 218 H CB 0.584 30.292 29.762 -0.090 0.000 1.657 218 H HN 0.222 nan 8.280 nan 0.000 0.601 219 V N 0.886 120.805 119.914 0.009 0.000 2.459 219 V HA 0.261 4.382 4.120 0.002 0.000 0.295 219 V C 0.485 176.667 176.094 0.148 0.000 1.029 219 V CA -0.983 61.361 62.300 0.072 0.000 0.874 219 V CB 1.933 33.711 31.823 -0.076 0.000 0.985 219 V HN 0.364 nan 8.190 nan 0.000 0.438 220 S N 5.345 121.161 115.700 0.194 0.000 2.558 220 S HA 0.211 4.682 4.470 0.002 0.000 0.288 220 S C 0.137 174.847 174.600 0.183 0.000 1.318 220 S CA -0.233 58.068 58.200 0.168 0.000 1.056 220 S CB 0.166 63.480 63.200 0.191 0.000 0.853 220 S HN 0.605 nan 8.310 nan 0.000 0.505 221 R N 1.763 122.307 120.500 0.073 0.000 2.674 221 R HA 0.680 5.021 4.340 0.002 0.000 0.266 221 R C -0.036 176.289 176.300 0.040 0.000 1.016 221 R CA -0.598 55.486 56.100 -0.027 0.000 1.062 221 R CB 0.469 30.685 30.300 -0.139 0.000 1.142 221 R HN 0.900 nan 8.270 nan 0.000 0.517 222 c N -1.241 117.352 118.600 -0.011 0.000 3.285 222 c HA 0.755 5.326 4.570 0.002 0.000 0.320 222 c C -0.890 173.136 174.090 -0.106 0.000 1.411 222 c CA -0.881 55.388 56.329 -0.101 0.000 1.429 222 c CB 1.918 44.344 42.510 -0.140 0.000 1.812 222 c HN 0.799 nan 8.230 nan 0.000 0.454 223 Q N 0.410 120.097 119.800 -0.189 0.000 2.309 223 Q HA 0.655 4.996 4.340 0.002 0.000 0.273 223 Q C -1.912 173.911 176.000 -0.294 0.000 1.040 223 Q CA -0.379 55.318 55.803 -0.176 0.000 0.834 223 Q CB 2.374 31.032 28.738 -0.134 0.000 1.345 223 Q HN 0.785 nan 8.270 nan 0.000 0.414 224 V N 3.281 122.925 119.914 -0.449 0.000 2.439 224 V HA 0.504 4.625 4.120 0.002 0.000 0.282 224 V C -0.389 175.471 176.094 -0.390 0.000 1.039 224 V CA -0.291 61.651 62.300 -0.597 0.000 0.913 224 V CB 1.007 32.030 31.823 -1.333 0.000 0.983 224 V HN 0.881 nan 8.190 nan 0.000 0.460 225 c N 5.579 124.044 118.600 -0.226 0.000 2.707 225 c HA 0.746 5.317 4.570 0.002 0.000 0.313 225 c C -0.095 174.101 174.090 0.177 0.000 1.209 225 c CA -0.918 55.402 56.329 -0.014 0.000 1.635 225 c CB 1.573 44.106 42.510 0.037 0.000 2.206 225 c HN 0.922 nan 8.230 nan 0.000 0.485 226 M N 1.739 121.462 119.600 0.206 0.000 2.395 226 M HA 0.550 5.031 4.480 0.002 0.000 0.307 226 M C -0.449 175.780 176.300 -0.119 0.000 1.091 226 M CA -0.415 54.944 55.300 0.098 0.000 0.919 226 M CB 1.284 33.874 32.600 -0.017 0.000 1.662 226 M HN 0.769 nan 8.290 nan 0.000 0.440 227 R N 3.159 123.241 120.500 -0.697 0.000 2.446 227 R HA 0.537 4.878 4.340 0.002 0.000 0.314 227 R C -0.656 175.336 176.300 -0.513 0.000 1.003 227 R CA 0.889 56.283 56.100 -1.176 0.000 1.018 227 R CB -0.081 29.385 30.300 -1.391 0.000 0.945 227 R HN 0.869 nan 8.270 nan 0.000 0.419 228 R N 0.000 120.276 120.500 -0.373 0.000 2.786 228 R HA 0.000 4.341 4.340 0.002 0.000 0.208 228 R CA 0.000 55.986 56.100 -0.191 0.000 0.921 228 R CB 0.000 30.235 30.300 -0.107 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535