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 2hv5_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRILLNNGAK MPILGLGTWK SPPGQVTEAV KVAIDVGYRH IDCAHVYQNE DATA SEQUENCE NEVGVAIQEK LREQVVKREE LFIVSKLWCT YHEKGLVKGA CQKTLSDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKEF FPLDESGNVV PSDTNILDTW AAMEELVDEG DATA SEQUENCE LVKAIGISNF NHLQVEMILN KPGLKYKPAV NQIECHPYLT QEKLIQYCQS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKHN KTTAQVLIRF DATA SEQUENCE PMQRNLVVIP KSVTPERIAE NFKVFDFELS SQDMTTLLSY NRNWRVCALL DATA SEQUENCE SCTSHKDYPF HEEF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 2 S CB 0.000 63.001 63.200 -0.332 0.000 0.593 3 R N 0.405 120.887 120.500 -0.030 0.000 2.837 3 R HA 0.734 5.090 4.340 0.027 0.000 0.271 3 R C -1.550 174.715 176.300 -0.057 0.000 0.993 3 R CA -0.723 55.346 56.100 -0.053 0.000 0.931 3 R CB 2.083 32.347 30.300 -0.060 0.000 1.206 3 R HN 0.403 nan 8.270 nan 0.000 0.474 4 I N 1.917 122.434 120.570 -0.089 0.000 2.509 4 I HA 0.268 4.455 4.170 0.027 0.000 0.293 4 I C -0.758 175.312 176.117 -0.079 0.000 1.020 4 I CA -1.088 60.166 61.300 -0.076 0.000 1.088 4 I CB 1.586 39.539 38.000 -0.078 0.000 1.267 4 I HN 0.388 nan 8.210 nan 0.000 0.430 5 L N 8.183 129.375 121.223 -0.051 0.000 2.361 5 L HA 0.346 4.702 4.340 0.027 0.000 0.278 5 L C -0.746 176.106 176.870 -0.029 0.000 1.113 5 L CA 0.048 54.868 54.840 -0.034 0.000 0.849 5 L CB 0.610 42.656 42.059 -0.022 0.000 1.155 5 L HN 0.639 nan 8.230 nan 0.000 0.452 6 L N 4.791 126.006 121.223 -0.014 0.000 2.439 6 L HA 0.234 4.590 4.340 0.027 0.000 0.259 6 L C 1.673 178.552 176.870 0.015 0.000 1.129 6 L CA -0.351 54.492 54.840 0.004 0.000 0.803 6 L CB 0.625 42.708 42.059 0.039 0.000 1.161 6 L HN 0.659 nan 8.230 nan 0.000 0.462 7 N N 0.288 119.001 118.700 0.021 0.000 2.571 7 N HA -0.151 4.606 4.740 0.027 0.000 0.189 7 N C 0.644 176.179 175.510 0.042 0.000 1.154 7 N CA 0.415 53.481 53.050 0.027 0.000 0.907 7 N CB -0.184 38.319 38.487 0.027 0.000 0.977 7 N HN 0.698 nan 8.380 nan 0.000 0.449 8 N N 0.122 118.845 118.700 0.040 0.000 2.280 8 N HA 0.066 4.822 4.740 0.027 0.000 0.192 8 N C 1.177 176.697 175.510 0.017 0.000 1.109 8 N CA 0.737 53.804 53.050 0.028 0.000 0.855 8 N CB 0.180 38.670 38.487 0.005 0.000 0.974 8 N HN 0.355 nan 8.380 nan 0.000 0.482 9 G N -0.825 107.988 108.800 0.021 0.000 2.175 9 G HA2 -0.180 3.797 3.960 0.027 0.000 0.244 9 G HA3 -0.180 3.797 3.960 0.027 0.000 0.244 9 G C 0.211 175.123 174.900 0.020 0.000 0.982 9 G CA 0.239 45.347 45.100 0.014 0.000 0.641 9 G HN 0.819 nan 8.290 nan 0.000 0.527 10 A N -0.041 122.804 122.820 0.041 0.000 2.279 10 A HA 0.754 5.090 4.320 0.027 0.000 0.303 10 A C 0.332 177.957 177.584 0.068 0.000 1.108 10 A CA -0.180 51.902 52.037 0.076 0.000 0.830 10 A CB 0.683 19.765 19.000 0.138 0.000 1.106 10 A HN 0.335 nan 8.150 nan 0.000 0.493 11 K N 0.920 121.359 120.400 0.065 0.000 2.182 11 K HA 0.500 4.836 4.320 0.027 0.000 0.262 11 K C -0.985 175.540 176.600 -0.125 0.000 0.957 11 K CA -0.201 56.075 56.287 -0.019 0.000 0.842 11 K CB 1.987 34.478 32.500 -0.015 0.000 1.099 11 K HN 0.769 nan 8.250 nan 0.000 0.438 12 M N 4.153 123.549 119.600 -0.341 0.000 2.243 12 M HA 0.334 4.830 4.480 0.027 0.000 0.324 12 M C -2.612 173.407 176.300 -0.469 0.000 1.031 12 M CA -2.029 52.759 55.300 -0.853 0.000 0.949 12 M CB 1.802 33.788 32.600 -1.024 0.000 1.615 12 M HN 0.187 nan 8.290 nan 0.000 0.430 13 P HA 0.045 nan 4.420 nan 0.000 0.267 13 P C 0.596 177.921 177.300 0.042 0.000 1.205 13 P CA 0.011 63.078 63.100 -0.055 0.000 0.765 13 P CB 0.174 31.936 31.700 0.102 0.000 0.828 14 I N 0.738 121.350 120.570 0.069 0.000 3.001 14 I HA 0.035 4.221 4.170 0.027 0.000 0.268 14 I C 0.267 176.458 176.117 0.124 0.000 1.267 14 I CA 1.016 62.361 61.300 0.075 0.000 1.472 14 I CB -0.165 37.858 38.000 0.038 0.000 1.089 14 I HN 0.105 nan 8.210 nan 0.000 0.468 15 L N 2.036 123.372 121.223 0.187 0.000 2.333 15 L HA 0.874 5.230 4.340 0.027 0.000 0.280 15 L C -0.127 176.857 176.870 0.190 0.000 1.004 15 L CA -0.206 54.718 54.840 0.140 0.000 0.820 15 L CB 1.384 43.483 42.059 0.067 0.000 1.247 15 L HN 0.136 nan 8.230 nan 0.000 0.416 16 G N 3.624 112.437 108.800 0.022 0.000 2.658 16 G HA2 0.549 4.526 3.960 0.027 0.000 0.292 16 G HA3 0.549 4.526 3.960 0.027 0.000 0.292 16 G C -2.040 172.945 174.900 0.141 0.000 1.320 16 G CA -0.785 44.225 45.100 -0.150 0.000 0.933 16 G HN 0.644 nan 8.290 nan 0.000 0.476 17 L N 1.265 122.556 121.223 0.114 0.000 2.275 17 L HA 0.728 5.084 4.340 0.027 0.000 0.288 17 L C 0.774 177.651 176.870 0.012 0.000 1.046 17 L CA -0.247 54.600 54.840 0.010 0.000 0.805 17 L CB 0.944 42.850 42.059 -0.256 0.000 1.193 17 L HN 0.655 nan 8.230 nan 0.000 0.426 18 G N 1.942 110.770 108.800 0.046 0.000 2.476 18 G HA2 0.428 4.404 3.960 0.027 0.000 0.269 18 G HA3 0.428 4.404 3.960 0.027 0.000 0.269 18 G C 0.376 175.316 174.900 0.067 0.000 1.195 18 G CA 0.282 45.436 45.100 0.090 0.000 0.843 18 G HN 0.822 nan 8.290 nan 0.000 0.545 19 T N -2.899 111.729 114.554 0.124 0.000 3.087 19 T HA 0.063 4.429 4.350 0.027 0.000 0.283 19 T C 0.051 174.763 174.700 0.021 0.000 0.956 19 T CA -0.517 61.642 62.100 0.098 0.000 0.894 19 T CB -0.090 68.885 68.868 0.179 0.000 1.160 19 T HN 0.450 nan 8.240 nan 0.000 0.532 20 W N 3.749 124.776 121.300 -0.454 0.000 2.303 20 W HA 0.471 5.149 4.660 0.031 0.000 0.318 20 W C 0.514 176.810 176.519 -0.371 0.000 1.362 20 W CA -0.542 56.290 57.345 -0.854 0.000 1.234 20 W CB 0.054 28.858 29.460 -1.094 0.000 1.248 20 W HN 0.405 nan 8.180 nan 0.000 0.546 21 K N 2.217 122.363 120.400 -0.424 0.000 3.548 21 K HA -0.174 4.162 4.320 0.027 0.000 0.296 21 K C 0.214 176.673 176.600 -0.236 0.000 1.324 21 K CA 0.989 57.000 56.287 -0.460 0.000 0.976 21 K CB -1.814 30.207 32.500 -0.799 0.000 1.294 21 K HN 0.380 nan 8.250 nan 0.000 0.464 22 S N 2.549 118.165 115.700 -0.140 0.000 2.443 22 S HA 0.198 4.684 4.470 0.027 0.000 0.284 22 S C -2.194 172.381 174.600 -0.042 0.000 1.206 22 S CA -0.821 57.331 58.200 -0.080 0.000 1.074 22 S CB 0.541 63.714 63.200 -0.044 0.000 0.963 22 S HN 0.001 nan 8.310 nan 0.000 0.501 23 P HA 0.077 nan 4.420 nan 0.000 0.266 23 P C -1.811 175.488 177.300 -0.002 0.000 1.195 23 P CA -1.161 61.926 63.100 -0.022 0.000 0.768 23 P CB 0.042 31.724 31.700 -0.030 0.000 0.838 24 P HA -0.134 nan 4.420 nan 0.000 0.218 24 P C 1.357 178.664 177.300 0.012 0.000 1.148 24 P CA 1.728 64.842 63.100 0.023 0.000 0.822 24 P CB -0.344 31.375 31.700 0.032 0.000 0.784 25 G N -0.822 107.981 108.800 0.005 0.000 2.920 25 G HA2 -0.127 3.849 3.960 0.027 0.000 0.208 25 G HA3 -0.127 3.849 3.960 0.027 0.000 0.208 25 G C 1.268 176.164 174.900 -0.006 0.000 1.159 25 G CA 0.201 45.301 45.100 0.001 0.000 0.784 25 G HN 0.339 nan 8.290 nan 0.000 0.535 26 Q N -0.966 118.828 119.800 -0.010 0.000 2.211 26 Q HA 0.236 4.592 4.340 0.027 0.000 0.242 26 Q C 2.020 178.008 176.000 -0.020 0.000 0.825 26 Q CA -0.146 55.647 55.803 -0.018 0.000 0.951 26 Q CB 0.801 29.524 28.738 -0.026 0.000 1.130 26 Q HN 0.251 nan 8.270 nan 0.000 0.496 27 V N 0.680 120.586 119.914 -0.013 0.000 2.719 27 V HA -0.166 3.970 4.120 0.027 0.000 0.252 27 V C 1.817 177.902 176.094 -0.014 0.000 1.065 27 V CA 2.003 64.295 62.300 -0.013 0.000 1.086 27 V CB -0.063 31.763 31.823 0.005 0.000 0.700 27 V HN 0.361 nan 8.190 nan 0.000 0.467 28 T N 0.242 114.791 114.554 -0.008 0.000 2.652 28 T HA -0.220 4.146 4.350 0.027 0.000 0.267 28 T C 1.812 176.500 174.700 -0.020 0.000 1.039 28 T CA 2.031 64.125 62.100 -0.010 0.000 1.153 28 T CB -0.244 68.621 68.868 -0.005 0.000 0.863 28 T HN 0.548 nan 8.240 nan 0.000 0.428 29 E N 1.346 121.533 120.200 -0.021 0.000 2.153 29 E HA 0.011 4.377 4.350 0.027 0.000 0.194 29 E C 2.148 178.725 176.600 -0.039 0.000 0.988 29 E CA 1.252 57.637 56.400 -0.026 0.000 0.811 29 E CB -0.585 29.103 29.700 -0.021 0.000 0.746 29 E HN 0.438 nan 8.360 nan 0.000 0.466 30 A N -0.044 122.748 122.820 -0.046 0.000 1.877 30 A HA -0.124 4.212 4.320 0.027 0.000 0.216 30 A C 2.475 179.999 177.584 -0.100 0.000 1.186 30 A CA 1.687 53.681 52.037 -0.071 0.000 0.620 30 A CB -0.703 18.255 19.000 -0.071 0.000 0.822 30 A HN 0.190 nan 8.150 nan 0.000 0.443 31 V N 0.066 119.932 119.914 -0.080 0.000 2.453 31 V HA -0.224 3.912 4.120 0.027 0.000 0.247 31 V C 2.381 178.434 176.094 -0.069 0.000 1.048 31 V CA 2.142 64.391 62.300 -0.085 0.000 1.049 31 V CB -0.670 31.126 31.823 -0.044 0.000 0.672 31 V HN 0.515 nan 8.190 nan 0.000 0.457 32 K N -0.109 120.262 120.400 -0.048 0.000 2.026 32 K HA -0.139 4.198 4.320 0.027 0.000 0.208 32 K C 2.132 178.706 176.600 -0.043 0.000 1.048 32 K CA 1.448 57.713 56.287 -0.037 0.000 0.929 32 K CB -0.442 32.042 32.500 -0.026 0.000 0.713 32 K HN 0.311 nan 8.250 nan 0.000 0.439 33 V N 1.475 121.358 119.914 -0.052 0.000 2.287 33 V HA -0.298 3.838 4.120 0.027 0.000 0.248 33 V C 2.379 178.434 176.094 -0.064 0.000 1.053 33 V CA 2.107 64.378 62.300 -0.048 0.000 1.027 33 V CB -0.734 31.062 31.823 -0.045 0.000 0.646 33 V HN 0.392 nan 8.190 nan 0.000 0.447 34 A N -0.147 122.591 122.820 -0.137 0.000 1.883 34 A HA -0.227 4.109 4.320 0.027 0.000 0.217 34 A C 2.177 179.738 177.584 -0.039 0.000 1.186 34 A CA 2.249 54.151 52.037 -0.225 0.000 0.624 34 A CB -0.613 18.047 19.000 -0.568 0.000 0.822 34 A HN 0.516 nan 8.150 nan 0.000 0.444 35 I N -0.250 120.295 120.570 -0.042 0.000 2.226 35 I HA -0.227 3.959 4.170 0.027 0.000 0.245 35 I C 1.812 177.910 176.117 -0.032 0.000 1.100 35 I CA 1.384 62.680 61.300 -0.007 0.000 1.374 35 I CB -0.455 37.544 38.000 -0.002 0.000 1.057 35 I HN 0.248 nan 8.210 nan 0.000 0.413 36 D N 0.452 120.832 120.400 -0.034 0.000 2.149 36 D HA -0.147 4.509 4.640 0.027 0.000 0.198 36 D C 2.140 178.406 176.300 -0.057 0.000 0.990 36 D CA 1.663 55.642 54.000 -0.034 0.000 0.839 36 D CB -0.195 40.592 40.800 -0.023 0.000 0.948 36 D HN 0.368 nan 8.370 nan 0.000 0.460 37 V N -3.729 116.140 119.914 -0.075 0.000 3.623 37 V HA 0.485 4.621 4.120 0.027 0.000 0.271 37 V C 1.438 177.283 176.094 -0.414 0.000 1.248 37 V CA 1.017 63.237 62.300 -0.132 0.000 1.156 37 V CB 0.360 32.160 31.823 -0.040 0.000 0.870 37 V HN 0.243 nan 8.190 nan 0.000 0.453 38 G N -1.466 107.069 108.800 -0.442 0.000 2.485 38 G HA2 -0.162 3.814 3.960 0.027 0.000 0.181 38 G HA3 -0.162 3.814 3.960 0.027 0.000 0.181 38 G C -0.249 174.294 174.900 -0.595 0.000 0.999 38 G CA -0.166 44.542 45.100 -0.653 0.000 0.721 38 G HN 0.456 nan 8.290 nan 0.000 0.486 39 Y N 1.387 121.323 120.300 -0.606 0.000 2.511 39 Y HA 0.524 5.090 4.550 0.027 0.000 0.332 39 Y C 1.725 177.639 175.900 0.024 0.000 1.177 39 Y CA 0.133 58.170 58.100 -0.104 0.000 1.422 39 Y CB 0.661 39.111 38.460 -0.016 0.000 1.271 39 Y HN -0.007 nan 8.280 nan 0.000 0.550 40 R N 0.941 121.619 120.500 0.297 0.000 2.531 40 R HA 0.067 4.423 4.340 0.027 0.000 0.316 40 R C -0.576 175.931 176.300 0.345 0.000 0.955 40 R CA -0.054 56.194 56.100 0.247 0.000 1.120 40 R CB 0.120 30.534 30.300 0.190 0.000 1.361 40 R HN 0.779 nan 8.270 nan 0.000 0.534 41 H N 0.733 119.966 119.070 0.272 0.000 2.547 41 H HA 0.413 4.985 4.556 0.027 0.000 0.342 41 H C -0.954 174.530 175.328 0.261 0.000 1.048 41 H CA -0.670 55.550 56.048 0.286 0.000 1.204 41 H CB 1.242 31.147 29.762 0.239 0.000 1.493 41 H HN -0.194 nan 8.280 nan 0.000 0.511 42 I N 4.399 125.209 120.570 0.399 0.000 2.436 42 I HA 0.115 4.301 4.170 0.027 0.000 0.289 42 I C -0.369 175.907 176.117 0.264 0.000 1.010 42 I CA -0.591 60.835 61.300 0.211 0.000 1.098 42 I CB 1.321 39.401 38.000 0.134 0.000 1.266 42 I HN 0.726 nan 8.210 nan 0.000 0.434 43 D N 5.382 125.884 120.400 0.170 0.000 2.274 43 D HA 0.525 5.181 4.640 0.027 0.000 0.239 43 D C -0.780 175.647 176.300 0.213 0.000 1.104 43 D CA 0.102 54.229 54.000 0.212 0.000 0.840 43 D CB 0.977 41.892 40.800 0.192 0.000 1.100 43 D HN 0.534 nan 8.370 nan 0.000 0.477 44 C N 2.803 122.191 119.300 0.147 0.000 2.973 44 C HA 1.044 5.520 4.460 0.027 0.000 0.329 44 C C -0.365 174.507 174.990 -0.198 0.000 1.327 44 C CA -0.632 58.443 59.018 0.095 0.000 1.632 44 C CB 0.972 28.752 27.740 0.067 0.000 2.098 44 C HN 0.799 nan 8.230 nan 0.000 0.469 45 A N -0.860 121.700 122.820 -0.434 0.000 2.577 45 A HA 0.578 4.914 4.320 0.027 0.000 0.297 45 A C -0.021 177.376 177.584 -0.312 0.000 1.060 45 A CA -0.247 51.430 52.037 -0.600 0.000 0.697 45 A CB 0.194 18.450 19.000 -1.241 0.000 1.281 45 A HN 1.072 nan 8.150 nan 0.000 0.402 46 H N 1.532 120.486 119.070 -0.194 0.000 2.353 46 H HA -0.136 4.437 4.556 0.027 0.000 0.298 46 H C 1.599 176.775 175.328 -0.252 0.000 1.103 46 H CA 3.158 59.128 56.048 -0.129 0.000 1.293 46 H CB 0.281 30.004 29.762 -0.065 0.000 1.372 46 H HN 0.474 nan 8.280 nan 0.000 0.501 47 V N 0.226 119.794 119.914 -0.578 0.000 3.078 47 V HA -0.192 3.944 4.120 0.027 0.000 0.265 47 V C 1.196 177.063 176.094 -0.379 0.000 1.122 47 V CA 1.241 62.896 62.300 -1.074 0.000 1.141 47 V CB -0.806 30.057 31.823 -1.600 0.000 0.735 47 V HN 0.506 nan 8.190 nan 0.000 0.498 48 Y N 0.041 120.216 120.300 -0.208 0.000 2.561 48 Y HA 0.132 4.699 4.550 0.028 0.000 0.291 48 Y C 1.815 177.730 175.900 0.025 0.000 1.141 48 Y CA -0.187 57.920 58.100 0.012 0.000 1.303 48 Y CB -0.829 37.698 38.460 0.112 0.000 1.015 48 Y HN 0.443 nan 8.280 nan 0.000 0.547 49 Q N 0.104 119.953 119.800 0.082 0.000 2.494 49 Q HA -0.291 4.065 4.340 0.027 0.000 0.266 49 Q C 0.164 176.221 176.000 0.095 0.000 1.053 49 Q CA 1.027 56.872 55.803 0.070 0.000 1.029 49 Q CB -2.142 26.678 28.738 0.137 0.000 1.423 49 Q HN 0.885 nan 8.270 nan 0.000 0.516 50 N N -2.417 116.351 118.700 0.115 0.000 2.232 50 N HA 0.128 4.884 4.740 0.027 0.000 0.240 50 N C 0.531 176.095 175.510 0.090 0.000 1.307 50 N CA -0.384 52.727 53.050 0.100 0.000 0.859 50 N CB 0.499 39.049 38.487 0.106 0.000 1.260 50 N HN 0.109 nan 8.380 nan 0.000 0.501 51 E N 1.112 121.366 120.200 0.089 0.000 2.153 51 E HA -0.186 4.180 4.350 0.027 0.000 0.194 51 E C 1.217 177.849 176.600 0.054 0.000 0.988 51 E CA 0.876 57.321 56.400 0.074 0.000 0.811 51 E CB -0.029 29.719 29.700 0.080 0.000 0.746 51 E HN 0.366 nan 8.360 nan 0.000 0.466 52 N N 1.282 120.016 118.700 0.056 0.000 2.120 52 N HA -0.187 4.569 4.740 0.027 0.000 0.188 52 N C 1.438 176.965 175.510 0.029 0.000 1.024 52 N CA 1.453 54.527 53.050 0.039 0.000 0.852 52 N CB 0.093 38.606 38.487 0.044 0.000 1.003 52 N HN 0.056 nan 8.380 nan 0.000 0.424 53 E N -0.735 119.485 120.200 0.033 0.000 2.107 53 E HA -0.007 4.359 4.350 0.027 0.000 0.191 53 E C 2.037 178.649 176.600 0.020 0.000 0.982 53 E CA 0.521 56.935 56.400 0.024 0.000 0.809 53 E CB -0.101 29.615 29.700 0.026 0.000 0.756 53 E HN 0.110 nan 8.360 nan 0.000 0.459 54 V N 0.589 120.520 119.914 0.030 0.000 2.343 54 V HA -0.213 3.923 4.120 0.027 0.000 0.247 54 V C 2.248 178.348 176.094 0.010 0.000 1.051 54 V CA 2.032 64.347 62.300 0.024 0.000 1.036 54 V CB -1.052 30.797 31.823 0.043 0.000 0.654 54 V HN 0.446 nan 8.190 nan 0.000 0.451 55 G N -0.308 108.498 108.800 0.009 0.000 2.422 55 G HA2 -0.201 3.775 3.960 0.027 0.000 0.218 55 G HA3 -0.201 3.775 3.960 0.027 0.000 0.218 55 G C 1.678 176.573 174.900 -0.008 0.000 1.146 55 G CA 1.137 46.234 45.100 -0.006 0.000 0.769 55 G HN 0.375 nan 8.290 nan 0.000 0.547 56 V N 1.569 121.482 119.914 -0.002 0.000 2.332 56 V HA -0.205 3.931 4.120 0.027 0.000 0.248 56 V C 3.324 179.414 176.094 -0.007 0.000 1.055 56 V CA 2.181 64.479 62.300 -0.004 0.000 1.038 56 V CB -0.892 30.932 31.823 0.001 0.000 0.651 56 V HN 0.494 nan 8.190 nan 0.000 0.450 57 A N -0.213 122.603 122.820 -0.007 0.000 1.877 57 A HA -0.168 4.168 4.320 0.027 0.000 0.216 57 A C 2.179 179.756 177.584 -0.012 0.000 1.186 57 A CA 1.968 53.998 52.037 -0.011 0.000 0.620 57 A CB -0.542 18.451 19.000 -0.013 0.000 0.822 57 A HN 0.494 nan 8.150 nan 0.000 0.443 58 I N -0.762 119.800 120.570 -0.012 0.000 2.163 58 I HA -0.298 3.888 4.170 0.027 0.000 0.243 58 I C 2.790 178.896 176.117 -0.020 0.000 1.085 58 I CA 1.879 63.170 61.300 -0.016 0.000 1.347 58 I CB -0.301 37.685 38.000 -0.023 0.000 1.044 58 I HN 0.405 nan 8.210 nan 0.000 0.408 59 Q N 1.184 120.971 119.800 -0.021 0.000 2.084 59 Q HA -0.277 4.079 4.340 0.027 0.000 0.202 59 Q C 1.923 177.915 176.000 -0.015 0.000 0.978 59 Q CA 1.954 57.744 55.803 -0.021 0.000 0.844 59 Q CB -0.187 28.538 28.738 -0.020 0.000 0.898 59 Q HN 0.401 nan 8.270 nan 0.000 0.426 60 E N -0.216 119.977 120.200 -0.012 0.000 2.106 60 E HA -0.138 4.229 4.350 0.027 0.000 0.192 60 E C 1.427 178.022 176.600 -0.009 0.000 0.984 60 E CA 1.254 57.649 56.400 -0.009 0.000 0.806 60 E CB 0.003 29.698 29.700 -0.009 0.000 0.750 60 E HN 0.154 nan 8.360 nan 0.000 0.458 61 K N 0.041 120.436 120.400 -0.009 0.000 2.155 61 K HA 0.002 4.338 4.320 0.027 0.000 0.203 61 K C 2.216 178.813 176.600 -0.005 0.000 1.052 61 K CA 0.632 56.915 56.287 -0.007 0.000 0.948 61 K CB -0.283 32.214 32.500 -0.006 0.000 0.728 61 K HN 0.274 nan 8.250 nan 0.000 0.448 62 L N 0.605 121.823 121.223 -0.008 0.000 2.046 62 L HA -0.117 4.239 4.340 0.027 0.000 0.208 62 L C 2.808 179.675 176.870 -0.005 0.000 1.077 62 L CA 1.184 56.019 54.840 -0.007 0.000 0.747 62 L CB -0.373 41.678 42.059 -0.014 0.000 0.896 62 L HN 0.166 nan 8.230 nan 0.000 0.432 63 R N 0.731 121.227 120.500 -0.007 0.000 2.096 63 R HA -0.171 4.185 4.340 0.027 0.000 0.235 63 R C 1.776 178.074 176.300 -0.004 0.000 1.127 63 R CA 1.513 57.610 56.100 -0.005 0.000 0.968 63 R CB -0.093 30.203 30.300 -0.006 0.000 0.861 63 R HN 0.432 nan 8.270 nan 0.000 0.440 64 E N 0.610 120.808 120.200 -0.004 0.000 2.516 64 E HA -0.094 4.272 4.350 0.027 0.000 0.199 64 E C -0.163 176.436 176.600 -0.001 0.000 1.069 64 E CA 0.104 56.502 56.400 -0.003 0.000 0.876 64 E CB 0.175 29.872 29.700 -0.004 0.000 0.843 64 E HN 0.333 nan 8.360 nan 0.000 0.530 65 Q N -0.724 119.076 119.800 -0.001 0.000 2.457 65 Q HA -0.219 4.138 4.340 0.027 0.000 0.283 65 Q C 0.944 176.945 176.000 0.002 0.000 1.234 65 Q CA 0.236 56.040 55.803 0.001 0.000 0.877 65 Q CB -1.885 26.854 28.738 0.002 0.000 1.250 65 Q HN 0.225 nan 8.270 nan 0.000 0.481 66 V N -0.950 118.965 119.914 0.001 0.000 2.548 66 V HA -0.085 4.052 4.120 0.027 0.000 0.249 66 V C 1.050 177.147 176.094 0.004 0.000 1.055 66 V CA 1.704 64.005 62.300 0.000 0.000 1.065 66 V CB 0.381 32.202 31.823 -0.003 0.000 0.681 66 V HN 0.429 nan 8.190 nan 0.000 0.462 67 V N -2.072 117.846 119.914 0.007 0.000 3.147 67 V HA 0.613 4.749 4.120 0.027 0.000 0.306 67 V C -0.965 175.138 176.094 0.014 0.000 1.209 67 V CA -1.409 60.900 62.300 0.014 0.000 1.023 67 V CB 2.118 33.954 31.823 0.020 0.000 1.059 67 V HN 0.407 nan 8.190 nan 0.000 0.435 68 K N 0.869 121.281 120.400 0.021 0.000 2.185 68 K HA 0.702 5.038 4.320 0.027 0.000 0.240 68 K C 0.665 177.282 176.600 0.027 0.000 0.983 68 K CA -0.899 55.401 56.287 0.021 0.000 0.873 68 K CB 2.087 34.602 32.500 0.024 0.000 1.118 68 K HN 0.590 nan 8.250 nan 0.000 0.441 69 R N 1.060 121.575 120.500 0.025 0.000 2.117 69 R HA -0.150 4.206 4.340 0.027 0.000 0.243 69 R C 1.348 177.687 176.300 0.066 0.000 1.143 69 R CA 1.849 57.961 56.100 0.019 0.000 0.968 69 R CB -0.342 29.968 30.300 0.017 0.000 0.863 69 R HN 0.793 nan 8.270 nan 0.000 0.444 70 E N 0.397 120.651 120.200 0.090 0.000 2.268 70 E HA -0.171 4.196 4.350 0.027 0.000 0.195 70 E C 1.369 178.029 176.600 0.101 0.000 0.995 70 E CA 1.116 57.581 56.400 0.110 0.000 0.836 70 E CB 0.044 29.789 29.700 0.075 0.000 0.763 70 E HN 0.617 nan 8.360 nan 0.000 0.491 71 E N 0.112 120.361 120.200 0.082 0.000 2.442 71 E HA 0.083 4.450 4.350 0.027 0.000 0.195 71 E C 0.486 177.156 176.600 0.118 0.000 1.030 71 E CA -0.072 56.381 56.400 0.088 0.000 0.869 71 E CB 0.357 30.095 29.700 0.063 0.000 0.857 71 E HN 0.121 nan 8.360 nan 0.000 0.505 72 L N 0.701 121.988 121.223 0.105 0.000 2.399 72 L HA 0.308 4.665 4.340 0.027 0.000 0.266 72 L C -0.461 176.508 176.870 0.166 0.000 1.114 72 L CA -0.531 54.384 54.840 0.124 0.000 0.804 72 L CB 0.659 42.749 42.059 0.050 0.000 1.146 72 L HN -0.031 nan 8.230 nan 0.000 0.451 73 F N 3.820 123.805 119.950 0.060 0.000 2.532 73 F HA 0.461 5.004 4.527 0.027 0.000 0.365 73 F C -0.549 175.280 175.800 0.048 0.000 1.112 73 F CA -0.608 57.405 58.000 0.022 0.000 1.082 73 F CB 0.662 39.634 39.000 -0.048 0.000 1.319 73 F HN 0.100 nan 8.300 nan 0.000 0.457 74 I N 6.427 126.910 120.570 -0.145 0.000 2.354 74 I HA 0.407 4.593 4.170 0.027 0.000 0.292 74 I C -0.475 175.599 176.117 -0.072 0.000 0.989 74 I CA -0.903 60.381 61.300 -0.027 0.000 1.188 74 I CB 1.357 39.300 38.000 -0.094 0.000 1.342 74 I HN 0.098 nan 8.210 nan 0.000 0.457 75 V N 5.202 125.175 119.914 0.099 0.000 2.459 75 V HA 0.629 4.765 4.120 0.027 0.000 0.295 75 V C 0.162 176.307 176.094 0.084 0.000 1.029 75 V CA -0.316 62.049 62.300 0.109 0.000 0.874 75 V CB 1.827 33.794 31.823 0.241 0.000 0.985 75 V HN 0.908 nan 8.190 nan 0.000 0.438 76 S N 3.639 119.400 115.700 0.100 0.000 2.806 76 S HA 0.779 5.265 4.470 0.027 0.000 0.306 76 S C -1.451 173.171 174.600 0.036 0.000 1.167 76 S CA -0.818 57.434 58.200 0.086 0.000 0.847 76 S CB 2.066 65.345 63.200 0.132 0.000 1.216 76 S HN 0.720 nan 8.310 nan 0.000 0.532 77 K N 1.058 121.395 120.400 -0.105 0.000 2.501 77 K HA 0.435 4.771 4.320 0.027 0.000 0.252 77 K C -1.708 174.743 176.600 -0.249 0.000 0.934 77 K CA -0.731 55.330 56.287 -0.376 0.000 0.797 77 K CB 2.016 34.169 32.500 -0.578 0.000 1.270 77 K HN 0.452 nan 8.250 nan 0.000 0.431 78 L N 3.477 124.410 121.223 -0.483 0.000 2.315 78 L HA 0.235 4.591 4.340 0.027 0.000 0.283 78 L C -0.296 176.705 176.870 0.219 0.000 1.089 78 L CA -0.041 54.711 54.840 -0.146 0.000 0.833 78 L CB 0.250 42.128 42.059 -0.300 0.000 1.170 78 L HN 0.635 nan 8.230 nan 0.000 0.442 79 W N 5.838 127.244 121.300 0.176 0.000 2.161 79 W HA 0.091 4.774 4.660 0.038 0.000 0.344 79 W C 0.900 177.530 176.519 0.185 0.000 1.262 79 W CA -0.971 56.484 57.345 0.184 0.000 1.270 79 W CB 1.295 30.863 29.460 0.180 0.000 1.126 79 W HN 0.676 nan 8.180 nan 0.000 0.598 80 C N 1.442 119.873 119.300 -1.447 0.000 2.403 80 C HA -0.229 4.247 4.460 0.027 0.000 0.279 80 C C 2.460 176.928 174.990 -0.871 0.000 1.269 80 C CA 1.979 60.078 59.018 -1.530 0.000 1.774 80 C CB -1.836 24.256 27.740 -2.747 0.000 1.993 80 C HN 0.746 nan 8.230 nan 0.000 0.496 81 T N -3.456 110.823 114.554 -0.458 0.000 3.148 81 T HA 0.034 4.400 4.350 0.027 0.000 0.253 81 T C 0.534 175.002 174.700 -0.387 0.000 1.134 81 T CA 0.646 62.593 62.100 -0.254 0.000 1.051 81 T CB -0.505 68.301 68.868 -0.104 0.000 0.959 81 T HN 0.634 nan 8.240 nan 0.000 0.525 82 Y N -0.372 119.980 120.300 0.087 0.000 2.706 82 Y HA 0.410 4.976 4.550 0.026 0.000 0.255 82 Y C 1.705 177.707 175.900 0.170 0.000 1.163 82 Y CA -1.247 56.935 58.100 0.136 0.000 1.174 82 Y CB -0.292 38.258 38.460 0.150 0.000 1.200 82 Y HN 0.408 nan 8.280 nan 0.000 0.544 83 H N -0.417 118.679 119.070 0.044 0.000 2.524 83 H HA -0.013 4.551 4.556 0.014 0.000 0.282 83 H C 0.258 175.620 175.328 0.057 0.000 1.016 83 H CA 0.126 56.194 56.048 0.035 0.000 1.270 83 H CB 0.481 30.232 29.762 -0.017 0.000 1.394 83 H HN 0.273 nan 8.280 nan 0.000 0.568 84 E N 1.261 121.563 120.200 0.171 0.000 2.414 84 E HA -0.039 4.327 4.350 0.027 0.000 0.263 84 E C 1.041 177.702 176.600 0.101 0.000 1.000 84 E CA 0.052 56.520 56.400 0.114 0.000 0.914 84 E CB 0.720 30.472 29.700 0.087 0.000 0.948 84 E HN 0.155 nan 8.360 nan 0.000 0.444 85 K N 1.950 122.395 120.400 0.075 0.000 2.089 85 K HA -0.208 4.128 4.320 0.027 0.000 0.210 85 K C 1.711 178.344 176.600 0.055 0.000 1.048 85 K CA 1.555 57.876 56.287 0.056 0.000 0.926 85 K CB -0.161 32.366 32.500 0.045 0.000 0.714 85 K HN 0.692 nan 8.250 nan 0.000 0.448 86 G N 0.139 108.975 108.800 0.060 0.000 2.572 86 G HA2 -0.094 3.882 3.960 0.027 0.000 0.216 86 G HA3 -0.094 3.882 3.960 0.027 0.000 0.216 86 G C 1.245 176.191 174.900 0.076 0.000 1.133 86 G CA 0.106 45.239 45.100 0.057 0.000 0.791 86 G HN 0.133 nan 8.290 nan 0.000 0.538 87 L N 0.152 121.442 121.223 0.113 0.000 2.554 87 L HA 0.137 4.493 4.340 0.027 0.000 0.225 87 L C 2.518 179.485 176.870 0.162 0.000 1.104 87 L CA -0.147 54.796 54.840 0.173 0.000 0.866 87 L CB 0.231 42.451 42.059 0.268 0.000 1.047 87 L HN 0.008 nan 8.230 nan 0.000 0.468 88 V N 0.552 120.537 119.914 0.118 0.000 2.358 88 V HA -0.289 3.847 4.120 0.027 0.000 0.246 88 V C 2.568 178.690 176.094 0.046 0.000 1.047 88 V CA 1.874 64.234 62.300 0.101 0.000 1.035 88 V CB -0.405 31.462 31.823 0.073 0.000 0.658 88 V HN 0.422 nan 8.190 nan 0.000 0.452 89 K N 0.284 120.693 120.400 0.014 0.000 2.057 89 K HA -0.135 4.201 4.320 0.027 0.000 0.207 89 K C 2.176 178.740 176.600 -0.060 0.000 1.049 89 K CA 1.591 57.857 56.287 -0.034 0.000 0.931 89 K CB -0.629 31.853 32.500 -0.031 0.000 0.714 89 K HN 0.479 nan 8.250 nan 0.000 0.440 90 G N 0.341 109.125 108.800 -0.027 0.000 2.440 90 G HA2 -0.277 3.699 3.960 0.027 0.000 0.218 90 G HA3 -0.277 3.699 3.960 0.027 0.000 0.218 90 G C 1.554 176.373 174.900 -0.136 0.000 1.154 90 G CA 0.945 46.016 45.100 -0.048 0.000 0.767 90 G HN 0.441 nan 8.290 nan 0.000 0.552 91 A N -0.148 122.555 122.820 -0.195 0.000 1.902 91 A HA -0.128 4.208 4.320 0.027 0.000 0.217 91 A C 2.596 180.019 177.584 -0.269 0.000 1.181 91 A CA 1.849 53.632 52.037 -0.424 0.000 0.623 91 A CB -1.217 17.451 19.000 -0.554 0.000 0.818 91 A HN 0.502 nan 8.150 nan 0.000 0.443 92 C N -0.580 118.598 119.300 -0.203 0.000 2.432 92 C HA -0.128 4.348 4.460 0.027 0.000 0.277 92 C C 2.811 177.614 174.990 -0.312 0.000 1.249 92 C CA 1.592 60.359 59.018 -0.418 0.000 1.725 92 C CB -1.426 25.992 27.740 -0.536 0.000 2.028 92 C HN 0.691 nan 8.230 nan 0.000 0.477 93 Q N 0.143 119.816 119.800 -0.212 0.000 2.167 93 Q HA -0.198 4.158 4.340 0.027 0.000 0.202 93 Q C 2.141 178.059 176.000 -0.138 0.000 0.970 93 Q CA 1.624 57.332 55.803 -0.158 0.000 0.855 93 Q CB -0.158 28.515 28.738 -0.109 0.000 0.911 93 Q HN 0.588 nan 8.270 nan 0.000 0.438 94 K N 0.585 120.890 120.400 -0.158 0.000 2.057 94 K HA -0.095 4.241 4.320 0.027 0.000 0.206 94 K C 1.918 178.453 176.600 -0.107 0.000 1.050 94 K CA 1.827 58.035 56.287 -0.133 0.000 0.935 94 K CB -0.587 31.794 32.500 -0.197 0.000 0.715 94 K HN -0.022 nan 8.250 nan 0.000 0.439 95 T N 1.307 115.774 114.554 -0.145 0.000 2.708 95 T HA -0.074 4.292 4.350 0.027 0.000 0.266 95 T C 1.679 176.323 174.700 -0.094 0.000 1.037 95 T CA 1.613 63.666 62.100 -0.079 0.000 1.146 95 T CB -0.222 68.602 68.868 -0.073 0.000 0.865 95 T HN 0.140 nan 8.240 nan 0.000 0.435 96 L N 0.613 121.749 121.223 -0.145 0.000 2.046 96 L HA -0.108 4.248 4.340 0.027 0.000 0.208 96 L C 2.861 179.677 176.870 -0.089 0.000 1.077 96 L CA 1.182 55.942 54.840 -0.133 0.000 0.747 96 L CB -0.585 41.383 42.059 -0.152 0.000 0.896 96 L HN 0.282 nan 8.230 nan 0.000 0.432 97 S N -0.206 115.450 115.700 -0.074 0.000 2.356 97 S HA -0.218 4.268 4.470 0.027 0.000 0.223 97 S C 1.652 176.236 174.600 -0.027 0.000 1.032 97 S CA 1.771 59.943 58.200 -0.046 0.000 1.005 97 S CB -0.225 62.954 63.200 -0.036 0.000 0.867 97 S HN 0.399 nan 8.310 nan 0.000 0.449 98 D N 1.143 121.536 120.400 -0.012 0.000 2.144 98 D HA -0.034 4.622 4.640 0.027 0.000 0.199 98 D C 1.709 178.007 176.300 -0.002 0.000 0.984 98 D CA 0.955 54.962 54.000 0.012 0.000 0.834 98 D CB -0.329 40.500 40.800 0.048 0.000 0.955 98 D HN 0.412 nan 8.370 nan 0.000 0.465 99 L N -0.309 120.900 121.223 -0.024 0.000 2.554 99 L HA 0.071 4.428 4.340 0.027 0.000 0.226 99 L C 0.244 177.084 176.870 -0.051 0.000 1.137 99 L CA 0.061 54.880 54.840 -0.034 0.000 0.863 99 L CB -0.170 41.858 42.059 -0.052 0.000 0.985 99 L HN -0.066 nan 8.230 nan 0.000 0.451 100 K N 0.878 121.248 120.400 -0.051 0.000 3.150 100 K HA -0.160 4.176 4.320 0.027 0.000 0.267 100 K C -0.794 175.758 176.600 -0.079 0.000 1.028 100 K CA 0.420 56.676 56.287 -0.053 0.000 0.753 100 K CB -1.433 31.046 32.500 -0.036 0.000 1.288 100 K HN 0.247 nan 8.250 nan 0.000 0.473 101 L N -0.099 121.060 121.223 -0.107 0.000 2.341 101 L HA 0.360 4.716 4.340 0.027 0.000 0.267 101 L C 0.904 177.694 176.870 -0.132 0.000 1.009 101 L CA -0.820 53.922 54.840 -0.163 0.000 0.819 101 L CB 1.585 43.500 42.059 -0.239 0.000 1.323 101 L HN 0.173 nan 8.230 nan 0.000 0.425 102 D N -1.044 119.282 120.400 -0.123 0.000 2.398 102 D HA 0.086 4.743 4.640 0.027 0.000 0.210 102 D C -0.433 175.897 176.300 0.049 0.000 1.094 102 D CA 0.230 54.214 54.000 -0.027 0.000 0.839 102 D CB 0.144 40.962 40.800 0.031 0.000 0.963 102 D HN 0.391 nan 8.370 nan 0.000 0.506 103 Y N -1.824 118.404 120.300 -0.119 0.000 2.609 103 Y HA 0.590 5.155 4.550 0.026 0.000 0.336 103 Y C -1.813 173.985 175.900 -0.169 0.000 1.129 103 Y CA -1.645 56.365 58.100 -0.150 0.000 1.040 103 Y CB 0.969 39.344 38.460 -0.142 0.000 1.310 103 Y HN -0.250 nan 8.280 nan 0.000 0.460 104 L N 2.719 123.887 121.223 -0.091 0.000 2.325 104 L HA 0.378 4.735 4.340 0.027 0.000 0.278 104 L C 0.298 177.123 176.870 -0.074 0.000 1.023 104 L CA -0.696 54.039 54.840 -0.175 0.000 0.811 104 L CB 1.575 43.530 42.059 -0.173 0.000 1.249 104 L HN 0.834 nan 8.230 nan 0.000 0.431 105 D N 1.553 121.788 120.400 -0.275 0.000 2.183 105 D HA -0.008 4.648 4.640 0.027 0.000 0.203 105 D C -0.009 176.031 176.300 -0.432 0.000 0.969 105 D CA 1.429 55.132 54.000 -0.494 0.000 0.842 105 D CB 0.614 40.622 40.800 -1.320 0.000 0.957 105 D HN 0.089 nan 8.370 nan 0.000 0.484 106 L N -0.168 120.891 121.223 -0.273 0.000 2.526 106 L HA 0.324 4.680 4.340 0.027 0.000 0.263 106 L C -2.011 174.904 176.870 0.074 0.000 0.943 106 L CA -0.896 53.918 54.840 -0.043 0.000 0.859 106 L CB 2.178 44.291 42.059 0.090 0.000 1.313 106 L HN -0.238 nan 8.230 nan 0.000 0.406 107 Y N 4.901 125.148 120.300 -0.090 0.000 2.376 107 Y HA 0.753 5.318 4.550 0.025 0.000 0.340 107 Y C -1.421 174.436 175.900 -0.071 0.000 0.965 107 Y CA -1.089 56.956 58.100 -0.092 0.000 1.078 107 Y CB 1.592 39.982 38.460 -0.116 0.000 1.193 107 Y HN 0.567 nan 8.280 nan 0.000 0.452 108 L N 6.495 127.528 121.223 -0.316 0.000 2.334 108 L HA 0.528 4.884 4.340 0.027 0.000 0.276 108 L C -0.387 176.255 176.870 -0.380 0.000 1.014 108 L CA -1.046 53.634 54.840 -0.267 0.000 0.815 108 L CB 1.973 43.908 42.059 -0.206 0.000 1.268 108 L HN 0.515 nan 8.230 nan 0.000 0.428 109 I N 1.866 122.306 120.570 -0.217 0.000 2.494 109 I HA -0.060 4.127 4.170 0.027 0.000 0.289 109 I C 1.299 177.405 176.117 -0.018 0.000 1.106 109 I CA 0.173 61.393 61.300 -0.133 0.000 1.369 109 I CB 0.356 38.344 38.000 -0.021 0.000 1.410 109 I HN 0.742 nan 8.210 nan 0.000 0.523 110 H N 5.834 124.858 119.070 -0.076 0.000 2.353 110 H HA -0.060 4.511 4.556 0.026 0.000 0.300 110 H C -0.351 174.836 175.328 -0.236 0.000 1.090 110 H CA 1.125 57.123 56.048 -0.082 0.000 1.327 110 H CB 0.438 30.280 29.762 0.134 0.000 1.383 110 H HN 0.541 nan 8.280 nan 0.000 0.508 111 W N -1.277 120.092 121.300 0.116 0.000 3.127 111 W HA 0.255 4.928 4.660 0.022 0.000 0.330 111 W C -1.858 174.672 176.519 0.018 0.000 1.187 111 W CA -2.102 55.232 57.345 -0.018 0.000 1.198 111 W CB 1.308 30.559 29.460 -0.348 0.000 1.408 111 W HN -0.160 nan 8.180 nan 0.000 0.529 112 P HA -0.054 nan 4.420 nan 0.000 0.226 112 P C 0.556 177.762 177.300 -0.156 0.000 1.153 112 P CA 1.017 63.941 63.100 -0.294 0.000 0.777 112 P CB -0.000 31.098 31.700 -1.003 0.000 0.794 113 T N -1.604 112.740 114.554 -0.350 0.000 2.749 113 T HA 0.534 4.900 4.350 0.027 0.000 0.295 113 T C 0.715 174.797 174.700 -1.029 0.000 0.936 113 T CA -0.718 60.919 62.100 -0.772 0.000 1.060 113 T CB 1.082 69.311 68.868 -1.065 0.000 0.904 113 T HN 0.015 nan 8.240 nan 0.000 0.500 114 G N 2.915 111.327 108.800 -0.647 0.000 2.390 114 G HA2 0.536 4.512 3.960 0.027 0.000 0.270 114 G HA3 0.536 4.512 3.960 0.027 0.000 0.270 114 G C -0.873 173.963 174.900 -0.106 0.000 1.211 114 G CA -0.574 44.104 45.100 -0.703 0.000 0.842 114 G HN 0.591 nan 8.290 nan 0.000 0.519 115 F N 0.103 119.853 119.950 -0.334 0.000 2.556 115 F HA 0.502 5.041 4.527 0.020 0.000 0.327 115 F C 0.698 176.421 175.800 -0.130 0.000 1.059 115 F CA -2.166 55.729 58.000 -0.175 0.000 0.953 115 F CB 1.715 40.577 39.000 -0.231 0.000 1.227 115 F HN 0.353 nan 8.300 nan 0.000 0.478 116 K N 2.803 123.279 120.400 0.128 0.000 2.511 116 K HA 0.101 4.437 4.320 0.027 0.000 0.280 116 K C -2.512 174.100 176.600 0.019 0.000 1.008 116 K CA -1.003 55.312 56.287 0.047 0.000 1.050 116 K CB 0.248 32.764 32.500 0.026 0.000 0.889 116 K HN 0.190 nan 8.250 nan 0.000 0.484 117 P HA 0.244 nan 4.420 nan 0.000 0.272 117 P C -0.402 176.875 177.300 -0.038 0.000 1.230 117 P CA -0.243 62.812 63.100 -0.076 0.000 0.788 117 P CB 1.195 32.856 31.700 -0.065 0.000 0.949 118 G N 0.489 109.256 108.800 -0.054 0.000 2.356 118 G HA2 -0.008 3.968 3.960 0.027 0.000 0.288 118 G HA3 -0.008 3.968 3.960 0.027 0.000 0.288 118 G C -0.121 174.789 174.900 0.017 0.000 1.302 118 G CA -0.631 44.466 45.100 -0.004 0.000 0.887 118 G HN 0.298 nan 8.290 nan 0.000 0.521 119 K N 0.046 120.457 120.400 0.019 0.000 2.365 119 K HA 0.095 4.432 4.320 0.027 0.000 0.197 119 K C 0.460 177.013 176.600 -0.077 0.000 1.042 119 K CA 0.543 56.831 56.287 0.002 0.000 0.987 119 K CB 0.321 32.813 32.500 -0.012 0.000 0.779 119 K HN 0.511 nan 8.250 nan 0.000 0.484 120 E N 0.545 120.733 120.200 -0.020 0.000 2.259 120 E HA 0.078 4.444 4.350 0.027 0.000 0.281 120 E C 0.089 176.777 176.600 0.147 0.000 1.027 120 E CA -0.460 55.931 56.400 -0.015 0.000 0.838 120 E CB 0.574 30.301 29.700 0.045 0.000 1.066 120 E HN -0.048 nan 8.360 nan 0.000 0.401 121 F N 1.032 121.092 119.950 0.182 0.000 2.259 121 F HA 0.035 4.577 4.527 0.024 0.000 0.298 121 F C 0.785 176.680 175.800 0.159 0.000 1.088 121 F CA 0.528 58.647 58.000 0.198 0.000 1.358 121 F CB 0.024 38.955 39.000 -0.114 0.000 1.040 121 F HN 0.363 nan 8.300 nan 0.000 0.505 122 F N 1.655 121.862 119.950 0.428 0.000 2.550 122 F HA 0.339 4.884 4.527 0.031 0.000 0.348 122 F C -2.349 173.458 175.800 0.011 0.000 1.219 122 F CA -2.649 55.460 58.000 0.181 0.000 1.203 122 F CB 0.232 39.305 39.000 0.121 0.000 1.436 122 F HN -0.275 nan 8.300 nan 0.000 0.541 123 P HA 0.183 nan 4.420 nan 0.000 0.271 123 P C -0.643 176.633 177.300 -0.041 0.000 1.226 123 P CA 0.244 63.360 63.100 0.027 0.000 0.765 123 P CB 1.543 33.256 31.700 0.022 0.000 0.835 124 L N 2.801 124.013 121.223 -0.018 0.000 2.333 124 L HA 0.431 4.787 4.340 0.027 0.000 0.269 124 L C 0.775 177.626 176.870 -0.033 0.000 1.010 124 L CA -1.082 53.734 54.840 -0.040 0.000 0.818 124 L CB 1.585 43.626 42.059 -0.029 0.000 1.306 124 L HN 0.359 nan 8.230 nan 0.000 0.430 125 D N -0.864 119.511 120.400 -0.042 0.000 2.432 125 D HA 0.091 4.747 4.640 0.027 0.000 0.258 125 D C 0.542 176.825 176.300 -0.029 0.000 1.146 125 D CA -0.561 53.419 54.000 -0.034 0.000 1.015 125 D CB 0.664 41.441 40.800 -0.038 0.000 1.107 125 D HN 0.517 nan 8.370 nan 0.000 0.529 126 E N -0.675 119.511 120.200 -0.024 0.000 2.267 126 E HA -0.168 4.198 4.350 0.027 0.000 0.197 126 E C 1.054 177.640 176.600 -0.023 0.000 0.998 126 E CA 1.274 57.662 56.400 -0.020 0.000 0.830 126 E CB -0.068 29.622 29.700 -0.017 0.000 0.751 126 E HN 0.471 nan 8.360 nan 0.000 0.491 127 S N -1.007 114.676 115.700 -0.028 0.000 2.557 127 S HA 0.250 4.736 4.470 0.027 0.000 0.223 127 S C 1.230 175.808 174.600 -0.035 0.000 0.969 127 S CA 0.483 58.666 58.200 -0.029 0.000 0.927 127 S CB 0.496 63.679 63.200 -0.029 0.000 0.806 127 S HN 0.357 nan 8.310 nan 0.000 0.489 128 G N 1.389 110.165 108.800 -0.039 0.000 2.175 128 G HA2 -0.206 3.770 3.960 0.027 0.000 0.244 128 G HA3 -0.206 3.770 3.960 0.027 0.000 0.244 128 G C -0.184 174.677 174.900 -0.064 0.000 0.982 128 G CA -0.142 44.929 45.100 -0.048 0.000 0.641 128 G HN 0.561 nan 8.290 nan 0.000 0.527 129 N N 0.551 119.212 118.700 -0.066 0.000 2.530 129 N HA 0.438 5.194 4.740 0.027 0.000 0.277 129 N C 0.846 176.292 175.510 -0.107 0.000 1.168 129 N CA 0.332 53.333 53.050 -0.083 0.000 0.979 129 N CB 2.099 40.543 38.487 -0.073 0.000 1.141 129 N HN 0.733 nan 8.380 nan 0.000 0.459 130 V N -0.497 119.325 119.914 -0.154 0.000 2.655 130 V HA 0.134 4.270 4.120 0.027 0.000 0.300 130 V C 0.418 176.398 176.094 -0.189 0.000 1.044 130 V CA -0.622 61.525 62.300 -0.257 0.000 1.095 130 V CB 0.472 31.960 31.823 -0.558 0.000 0.952 130 V HN 0.252 nan 8.190 nan 0.000 0.485 131 V N 7.731 127.546 119.914 -0.166 0.000 2.405 131 V HA 0.296 4.432 4.120 0.027 0.000 0.264 131 V C -1.740 174.334 176.094 -0.034 0.000 1.048 131 V CA -1.108 61.142 62.300 -0.084 0.000 0.966 131 V CB 0.490 32.283 31.823 -0.050 0.000 1.015 131 V HN 0.906 nan 8.190 nan 0.000 0.477 132 P HA 0.283 nan 4.420 nan 0.000 0.274 132 P C -0.433 176.899 177.300 0.055 0.000 1.256 132 P CA -0.345 62.798 63.100 0.071 0.000 0.795 132 P CB 0.706 32.278 31.700 -0.213 0.000 1.038 133 S N -1.324 114.435 115.700 0.099 0.000 2.578 133 S HA 0.335 4.821 4.470 0.027 0.000 0.301 133 S C -0.034 174.580 174.600 0.024 0.000 1.091 133 S CA -0.559 57.668 58.200 0.045 0.000 1.032 133 S CB 0.903 64.128 63.200 0.042 0.000 1.064 133 S HN 0.290 nan 8.310 nan 0.000 0.508 134 D N 1.737 122.146 120.400 0.015 0.000 3.038 134 D HA 0.201 4.857 4.640 0.027 0.000 0.243 134 D C 0.102 176.423 176.300 0.036 0.000 1.245 134 D CA -0.032 53.974 54.000 0.011 0.000 0.871 134 D CB -0.592 40.209 40.800 0.003 0.000 1.089 134 D HN 0.686 nan 8.370 nan 0.000 0.464 135 T N -1.506 113.086 114.554 0.062 0.000 2.855 135 T HA 0.389 4.755 4.350 0.027 0.000 0.281 135 T C -0.001 174.762 174.700 0.105 0.000 1.007 135 T CA -1.205 60.950 62.100 0.091 0.000 1.009 135 T CB 1.827 70.774 68.868 0.133 0.000 0.983 135 T HN 0.174 nan 8.240 nan 0.000 0.455 136 N N 2.542 121.298 118.700 0.093 0.000 2.443 136 N HA 0.226 4.982 4.740 0.027 0.000 0.293 136 N C 1.282 176.857 175.510 0.109 0.000 1.159 136 N CA -1.060 52.041 53.050 0.084 0.000 0.904 136 N CB 1.559 40.079 38.487 0.054 0.000 1.214 136 N HN 0.829 nan 8.380 nan 0.000 0.513 137 I N -1.041 119.586 120.570 0.095 0.000 2.614 137 I HA -0.121 4.065 4.170 0.027 0.000 0.258 137 I C 1.643 177.864 176.117 0.173 0.000 1.189 137 I CA 0.642 62.026 61.300 0.138 0.000 1.462 137 I CB -0.238 37.839 38.000 0.128 0.000 1.092 137 I HN 0.373 nan 8.210 nan 0.000 0.442 138 L N 1.112 122.413 121.223 0.130 0.000 2.093 138 L HA -0.132 4.224 4.340 0.027 0.000 0.208 138 L C 2.223 179.197 176.870 0.174 0.000 1.085 138 L CA 1.282 56.216 54.840 0.156 0.000 0.755 138 L CB -0.718 41.397 42.059 0.093 0.000 0.904 138 L HN 0.250 nan 8.230 nan 0.000 0.435 139 D N -0.594 119.880 120.400 0.124 0.000 2.149 139 D HA -0.121 4.535 4.640 0.027 0.000 0.201 139 D C 2.146 178.507 176.300 0.101 0.000 0.972 139 D CA 1.333 55.393 54.000 0.100 0.000 0.835 139 D CB -0.036 40.810 40.800 0.076 0.000 0.966 139 D HN 0.224 nan 8.370 nan 0.000 0.476 140 T N 0.334 114.955 114.554 0.113 0.000 2.746 140 T HA -0.157 4.209 4.350 0.027 0.000 0.267 140 T C 1.628 176.382 174.700 0.091 0.000 1.039 140 T CA 0.631 62.769 62.100 0.063 0.000 1.142 140 T CB -0.225 68.630 68.868 -0.022 0.000 0.866 140 T HN 0.370 nan 8.240 nan 0.000 0.444 141 W N 1.890 123.187 121.300 -0.005 0.000 2.355 141 W HA -0.162 4.507 4.660 0.016 0.000 0.309 141 W C 2.543 179.074 176.519 0.021 0.000 1.206 141 W CA 1.219 58.567 57.345 0.004 0.000 1.284 141 W CB -0.407 29.066 29.460 0.021 0.000 1.145 141 W HN 0.295 nan 8.180 nan 0.000 0.502 142 A N 0.813 123.680 122.820 0.078 0.000 1.940 142 A HA -0.123 4.213 4.320 0.027 0.000 0.219 142 A C 2.098 179.630 177.584 -0.087 0.000 1.176 142 A CA 2.562 54.587 52.037 -0.020 0.000 0.631 142 A CB -1.214 17.811 19.000 0.040 0.000 0.814 142 A HN 0.327 nan 8.150 nan 0.000 0.446 143 A N -0.834 121.949 122.820 -0.061 0.000 1.929 143 A HA -0.045 4.292 4.320 0.027 0.000 0.216 143 A C 2.168 179.681 177.584 -0.118 0.000 1.176 143 A CA 1.645 53.647 52.037 -0.059 0.000 0.628 143 A CB -0.443 18.549 19.000 -0.014 0.000 0.816 143 A HN 0.453 nan 8.150 nan 0.000 0.444 144 M N -0.325 119.140 119.600 -0.225 0.000 2.117 144 M HA -0.157 4.339 4.480 0.027 0.000 0.262 144 M C 1.836 177.924 176.300 -0.353 0.000 1.065 144 M CA 1.473 56.581 55.300 -0.321 0.000 1.114 144 M CB -1.358 30.905 32.600 -0.562 0.000 1.361 144 M HN 0.524 nan 8.290 nan 0.000 0.408 145 E N 0.254 120.206 120.200 -0.413 0.000 2.118 145 E HA -0.239 4.127 4.350 0.027 0.000 0.195 145 E C 1.911 178.499 176.600 -0.021 0.000 0.992 145 E CA 1.249 57.561 56.400 -0.146 0.000 0.804 145 E CB -0.161 29.482 29.700 -0.095 0.000 0.741 145 E HN 0.550 nan 8.360 nan 0.000 0.458 146 E N 0.687 120.851 120.200 -0.061 0.000 2.204 146 E HA -0.159 4.208 4.350 0.027 0.000 0.195 146 E C 1.960 178.529 176.600 -0.051 0.000 0.990 146 E CA 0.492 56.874 56.400 -0.029 0.000 0.821 146 E CB 0.059 29.739 29.700 -0.032 0.000 0.750 146 E HN 0.226 nan 8.360 nan 0.000 0.477 147 L N -0.082 121.089 121.223 -0.087 0.000 2.131 147 L HA -0.160 4.196 4.340 0.027 0.000 0.210 147 L C 2.331 179.123 176.870 -0.129 0.000 1.092 147 L CA 0.541 55.316 54.840 -0.108 0.000 0.759 147 L CB -0.333 41.655 42.059 -0.118 0.000 0.903 147 L HN 0.125 nan 8.230 nan 0.000 0.435 148 V N -0.387 119.433 119.914 -0.156 0.000 2.307 148 V HA -0.259 3.878 4.120 0.027 0.000 0.245 148 V C 2.039 178.044 176.094 -0.149 0.000 1.045 148 V CA 1.816 63.974 62.300 -0.237 0.000 1.024 148 V CB -0.490 31.024 31.823 -0.514 0.000 0.651 148 V HN 0.418 nan 8.190 nan 0.000 0.449 149 D N -0.041 120.338 120.400 -0.035 0.000 2.263 149 D HA -0.147 4.510 4.640 0.027 0.000 0.208 149 D C 2.013 178.294 176.300 -0.031 0.000 0.971 149 D CA 1.045 55.051 54.000 0.009 0.000 0.867 149 D CB -0.066 40.771 40.800 0.062 0.000 0.929 149 D HN 0.580 nan 8.370 nan 0.000 0.492 150 E N -0.565 119.604 120.200 -0.052 0.000 2.478 150 E HA 0.182 4.549 4.350 0.027 0.000 0.194 150 E C 1.204 177.762 176.600 -0.070 0.000 1.045 150 E CA 0.282 56.649 56.400 -0.055 0.000 0.868 150 E CB 0.428 30.094 29.700 -0.056 0.000 0.885 150 E HN 0.225 nan 8.360 nan 0.000 0.505 151 G N 1.160 109.904 108.800 -0.093 0.000 2.143 151 G HA2 -0.305 3.671 3.960 0.027 0.000 0.248 151 G HA3 -0.305 3.671 3.960 0.027 0.000 0.248 151 G C 0.809 175.652 174.900 -0.095 0.000 0.991 151 G CA 0.374 45.408 45.100 -0.110 0.000 0.689 151 G HN 0.273 nan 8.290 nan 0.000 0.522 152 L N -0.639 120.525 121.223 -0.098 0.000 2.179 152 L HA 0.245 4.601 4.340 0.027 0.000 0.208 152 L C 1.475 178.285 176.870 -0.099 0.000 1.096 152 L CA 1.475 56.255 54.840 -0.101 0.000 0.779 152 L CB -0.192 41.778 42.059 -0.148 0.000 0.922 152 L HN 0.573 nan 8.230 nan 0.000 0.443 153 V N -4.700 115.141 119.914 -0.120 0.000 2.841 153 V HA 0.366 4.502 4.120 0.027 0.000 0.310 153 V C 0.372 176.387 176.094 -0.133 0.000 1.090 153 V CA -0.938 61.297 62.300 -0.108 0.000 0.930 153 V CB 2.198 33.945 31.823 -0.126 0.000 1.014 153 V HN -0.033 nan 8.190 nan 0.000 0.425 154 K N 2.294 122.626 120.400 -0.113 0.000 2.314 154 K HA 0.530 4.866 4.320 0.027 0.000 0.198 154 K C 0.567 177.072 176.600 -0.158 0.000 1.045 154 K CA 1.277 57.466 56.287 -0.164 0.000 0.988 154 K CB 0.845 33.251 32.500 -0.155 0.000 0.783 154 K HN 1.102 nan 8.250 nan 0.000 0.484 155 A N 1.312 124.061 122.820 -0.117 0.000 2.572 155 A HA 0.678 5.015 4.320 0.027 0.000 0.295 155 A C -0.879 176.677 177.584 -0.046 0.000 1.072 155 A CA -0.921 51.072 52.037 -0.073 0.000 0.691 155 A CB 1.242 20.252 19.000 0.017 0.000 1.291 155 A HN 0.182 nan 8.150 nan 0.000 0.404 156 I N -1.207 119.348 120.570 -0.025 0.000 2.892 156 I HA 1.011 5.197 4.170 0.027 0.000 0.306 156 I C 0.174 176.403 176.117 0.187 0.000 1.078 156 I CA -0.791 60.503 61.300 -0.011 0.000 1.032 156 I CB 2.335 40.170 38.000 -0.276 0.000 1.229 156 I HN 1.012 nan 8.210 nan 0.000 0.435 157 G N 3.397 112.318 108.800 0.202 0.000 2.634 157 G HA2 0.675 4.651 3.960 0.027 0.000 0.309 157 G HA3 0.675 4.651 3.960 0.027 0.000 0.309 157 G C -1.354 173.563 174.900 0.028 0.000 1.299 157 G CA -0.728 44.484 45.100 0.188 0.000 0.798 157 G HN 0.995 nan 8.290 nan 0.000 0.490 158 I N -2.862 117.588 120.570 -0.201 0.000 3.174 158 I HA 0.911 5.097 4.170 0.027 0.000 0.313 158 I C -0.913 175.008 176.117 -0.327 0.000 1.155 158 I CA -1.122 59.873 61.300 -0.510 0.000 0.977 158 I CB 2.112 39.354 38.000 -1.265 0.000 1.248 158 I HN 0.694 nan 8.210 nan 0.000 0.453 159 S N 1.796 117.334 115.700 -0.270 0.000 2.536 159 S HA 0.413 4.900 4.470 0.027 0.000 0.271 159 S C -0.363 174.256 174.600 0.033 0.000 1.134 159 S CA -0.482 57.666 58.200 -0.087 0.000 0.897 159 S CB 0.927 64.051 63.200 -0.127 0.000 1.094 159 S HN 0.929 nan 8.310 nan 0.000 0.473 160 N N 1.173 119.896 118.700 0.037 0.000 2.741 160 N HA -0.150 4.606 4.740 0.027 0.000 0.250 160 N C -1.166 174.461 175.510 0.195 0.000 1.115 160 N CA 0.910 53.995 53.050 0.058 0.000 0.724 160 N CB -1.392 36.849 38.487 -0.410 0.000 1.090 160 N HN 0.430 nan 8.380 nan 0.000 0.558 161 F N 1.687 121.598 119.950 -0.064 0.000 2.394 161 F HA 0.293 4.834 4.527 0.025 0.000 0.340 161 F C 1.397 177.175 175.800 -0.036 0.000 1.105 161 F CA -1.328 56.627 58.000 -0.075 0.000 1.124 161 F CB 0.739 39.691 39.000 -0.080 0.000 1.145 161 F HN 0.078 nan 8.300 nan 0.000 0.505 162 N N 1.508 120.226 118.700 0.030 0.000 2.405 162 N HA 0.043 4.799 4.740 0.027 0.000 0.269 162 N C 1.057 176.509 175.510 -0.097 0.000 1.249 162 N CA -0.202 52.841 53.050 -0.011 0.000 0.974 162 N CB -0.057 38.373 38.487 -0.094 0.000 1.204 162 N HN 0.659 nan 8.380 nan 0.000 0.565 163 H N -0.728 118.131 119.070 -0.351 0.000 2.495 163 H HA 0.066 4.640 4.556 0.030 0.000 0.287 163 H C 1.198 176.240 175.328 -0.477 0.000 1.033 163 H CA 0.830 56.572 56.048 -0.509 0.000 1.307 163 H CB -0.171 29.002 29.762 -0.982 0.000 1.401 163 H HN 0.472 nan 8.280 nan 0.000 0.555 164 L N 0.461 121.040 121.223 -1.073 0.000 2.217 164 L HA -0.119 4.238 4.340 0.027 0.000 0.211 164 L C 2.623 179.292 176.870 -0.334 0.000 1.107 164 L CA 0.990 55.396 54.840 -0.723 0.000 0.783 164 L CB -0.192 41.498 42.059 -0.615 0.000 0.919 164 L HN 0.278 nan 8.230 nan 0.000 0.442 165 Q N -0.881 118.767 119.800 -0.252 0.000 2.137 165 Q HA -0.103 4.253 4.340 0.027 0.000 0.198 165 Q C 2.350 178.390 176.000 0.066 0.000 0.960 165 Q CA 0.894 56.619 55.803 -0.131 0.000 0.847 165 Q CB -0.009 28.551 28.738 -0.297 0.000 0.915 165 Q HN 0.288 nan 8.270 nan 0.000 0.448 166 V N 1.601 121.578 119.914 0.105 0.000 2.255 166 V HA -0.315 3.821 4.120 0.027 0.000 0.247 166 V C 2.246 178.381 176.094 0.069 0.000 1.051 166 V CA 2.280 64.655 62.300 0.125 0.000 1.018 166 V CB -0.623 31.342 31.823 0.236 0.000 0.641 166 V HN 0.449 nan 8.190 nan 0.000 0.445 167 E N -0.433 119.805 120.200 0.064 0.000 2.130 167 E HA -0.276 4.090 4.350 0.027 0.000 0.196 167 E C 2.235 178.831 176.600 -0.007 0.000 0.998 167 E CA 1.699 58.142 56.400 0.071 0.000 0.806 167 E CB -0.171 29.523 29.700 -0.009 0.000 0.738 167 E HN 0.562 nan 8.360 nan 0.000 0.459 168 M N 0.186 119.758 119.600 -0.047 0.000 2.159 168 M HA -0.158 4.338 4.480 0.027 0.000 0.263 168 M C 2.225 178.487 176.300 -0.064 0.000 1.063 168 M CA 1.285 56.555 55.300 -0.049 0.000 1.110 168 M CB -0.111 32.458 32.600 -0.053 0.000 1.374 168 M HN 0.248 nan 8.290 nan 0.000 0.411 169 I N -0.075 120.429 120.570 -0.109 0.000 2.286 169 I HA -0.268 3.918 4.170 0.027 0.000 0.245 169 I C 2.134 178.126 176.117 -0.208 0.000 1.104 169 I CA 1.067 62.213 61.300 -0.257 0.000 1.397 169 I CB -0.361 37.309 38.000 -0.550 0.000 1.072 169 I HN 0.292 nan 8.210 nan 0.000 0.417 170 L N 0.686 121.829 121.223 -0.133 0.000 2.191 170 L HA -0.190 4.167 4.340 0.027 0.000 0.212 170 L C 1.420 178.268 176.870 -0.036 0.000 1.103 170 L CA 1.162 55.957 54.840 -0.075 0.000 0.769 170 L CB -0.542 41.505 42.059 -0.020 0.000 0.908 170 L HN 0.332 nan 8.230 nan 0.000 0.438 171 N N -0.301 118.383 118.700 -0.028 0.000 2.270 171 N HA 0.008 4.764 4.740 0.027 0.000 0.198 171 N C 0.306 175.810 175.510 -0.010 0.000 1.117 171 N CA 0.141 53.185 53.050 -0.011 0.000 0.845 171 N CB 0.091 38.576 38.487 -0.003 0.000 0.980 171 N HN 0.172 nan 8.380 nan 0.000 0.486 172 K N 2.480 122.870 120.400 -0.018 0.000 2.466 172 K HA 0.009 4.345 4.320 0.027 0.000 0.278 172 K C -2.350 174.262 176.600 0.020 0.000 1.048 172 K CA -0.983 55.308 56.287 0.007 0.000 1.088 172 K CB 0.394 32.910 32.500 0.027 0.000 0.884 172 K HN -0.060 nan 8.250 nan 0.000 0.478 173 P HA 0.040 nan 4.420 nan 0.000 0.267 173 P C 0.206 177.520 177.300 0.024 0.000 1.209 173 P CA 0.469 63.580 63.100 0.018 0.000 0.763 173 P CB 0.791 32.501 31.700 0.016 0.000 0.816 174 G N 2.108 110.917 108.800 0.015 0.000 2.141 174 G HA2 -0.267 3.709 3.960 0.027 0.000 0.242 174 G HA3 -0.267 3.709 3.960 0.027 0.000 0.242 174 G C -0.063 174.846 174.900 0.014 0.000 0.982 174 G CA -0.281 44.824 45.100 0.008 0.000 0.662 174 G HN 0.619 nan 8.290 nan 0.000 0.527 175 L N 0.464 121.707 121.223 0.034 0.000 2.640 175 L HA 0.360 4.716 4.340 0.027 0.000 0.280 175 L C 1.440 178.313 176.870 0.005 0.000 1.229 175 L CA 1.933 56.814 54.840 0.068 0.000 0.919 175 L CB 0.526 42.618 42.059 0.055 0.000 1.168 175 L HN 0.321 nan 8.230 nan 0.000 0.496 176 K N 3.590 123.968 120.400 -0.037 0.000 2.273 176 K HA 0.114 4.451 4.320 0.027 0.000 0.206 176 K C -0.590 175.724 176.600 -0.477 0.000 1.072 176 K CA 0.083 56.175 56.287 -0.324 0.000 0.953 176 K CB 0.303 32.516 32.500 -0.479 0.000 1.043 176 K HN 0.555 nan 8.250 nan 0.000 0.477 177 Y N 1.974 122.376 120.300 0.170 0.000 2.341 177 Y HA 0.355 4.920 4.550 0.025 0.000 0.338 177 Y C -0.454 175.659 175.900 0.355 0.000 0.965 177 Y CA -1.038 57.173 58.100 0.185 0.000 1.108 177 Y CB 1.512 40.028 38.460 0.093 0.000 1.180 177 Y HN -0.199 nan 8.280 nan 0.000 0.458 178 K N 4.684 125.297 120.400 0.354 0.000 2.355 178 K HA 0.171 4.508 4.320 0.027 0.000 0.270 178 K C -2.410 174.383 176.600 0.321 0.000 1.003 178 K CA -1.528 54.900 56.287 0.236 0.000 0.957 178 K CB 0.187 32.747 32.500 0.100 0.000 0.939 178 K HN 0.328 nan 8.250 nan 0.000 0.482 179 P HA -0.067 nan 4.420 nan 0.000 0.266 179 P C -0.558 176.801 177.300 0.098 0.000 1.195 179 P CA 0.265 63.451 63.100 0.143 0.000 0.768 179 P CB 0.936 32.484 31.700 -0.253 0.000 0.838 180 A N 3.085 125.980 122.820 0.125 0.000 2.044 180 A HA 0.220 4.557 4.320 0.027 0.000 0.213 180 A C 0.614 178.218 177.584 0.034 0.000 1.169 180 A CA 1.008 53.089 52.037 0.074 0.000 0.724 180 A CB 0.123 19.177 19.000 0.091 0.000 0.840 180 A HN 0.417 nan 8.150 nan 0.000 0.463 181 V N 0.221 120.151 119.914 0.027 0.000 2.808 181 V HA 0.291 4.427 4.120 0.027 0.000 0.308 181 V C -0.990 175.081 176.094 -0.037 0.000 1.099 181 V CA -0.878 61.425 62.300 0.005 0.000 0.920 181 V CB 1.881 33.724 31.823 0.034 0.000 1.014 181 V HN 0.485 nan 8.190 nan 0.000 0.425 182 N N 2.887 121.565 118.700 -0.037 0.000 2.476 182 N HA 0.354 5.111 4.740 0.027 0.000 0.257 182 N C -0.746 174.758 175.510 -0.009 0.000 0.970 182 N CA -0.422 52.598 53.050 -0.051 0.000 0.938 182 N CB 1.325 39.798 38.487 -0.023 0.000 1.144 182 N HN 0.789 nan 8.380 nan 0.000 0.500 183 Q N 5.689 125.491 119.800 0.004 0.000 2.331 183 Q HA 0.392 4.749 4.340 0.027 0.000 0.257 183 Q C -0.797 175.263 176.000 0.100 0.000 0.957 183 Q CA -0.539 55.308 55.803 0.073 0.000 0.923 183 Q CB 0.683 29.487 28.738 0.109 0.000 1.212 183 Q HN 0.671 nan 8.270 nan 0.000 0.443 184 I N -0.343 120.213 120.570 -0.025 0.000 3.042 184 I HA 0.546 4.733 4.170 0.027 0.000 0.310 184 I C -0.596 175.002 176.117 -0.865 0.000 1.117 184 I CA -1.235 59.894 61.300 -0.285 0.000 1.003 184 I CB 2.067 39.984 38.000 -0.139 0.000 1.228 184 I HN 0.507 nan 8.210 nan 0.000 0.443 185 E N 2.232 121.635 120.200 -1.327 0.000 2.415 185 E HA 0.216 4.582 4.350 0.027 0.000 0.263 185 E C -1.462 174.836 176.600 -0.503 0.000 0.995 185 E CA 0.033 55.790 56.400 -1.072 0.000 0.915 185 E CB 0.822 30.162 29.700 -0.600 0.000 0.951 185 E HN 0.703 nan 8.360 nan 0.000 0.449 186 C N 6.957 126.062 119.300 -0.326 0.000 2.989 186 C HA 0.487 4.963 4.460 0.027 0.000 0.397 186 C C -1.476 173.461 174.990 -0.089 0.000 1.022 186 C CA -0.367 58.486 59.018 -0.275 0.000 1.232 186 C CB 0.459 28.091 27.740 -0.180 0.000 1.638 186 C HN 0.982 nan 8.230 nan 0.000 0.534 187 H N 2.378 121.511 119.070 0.106 0.000 2.917 187 H HA 0.347 4.919 4.556 0.027 0.000 0.299 187 H C -2.889 172.588 175.328 0.248 0.000 1.418 187 H CA -1.145 55.011 56.048 0.180 0.000 1.138 187 H CB 0.629 30.454 29.762 0.104 0.000 1.830 187 H HN 0.106 nan 8.280 nan 0.000 0.514 188 P HA -0.124 nan 4.420 nan 0.000 0.221 188 P C 0.668 178.233 177.300 0.442 0.000 1.145 188 P CA 1.388 64.639 63.100 0.251 0.000 0.795 188 P CB -0.070 31.626 31.700 -0.007 0.000 0.775 189 Y N -1.928 118.671 120.300 0.498 0.000 2.546 189 Y HA 0.283 4.849 4.550 0.026 0.000 0.287 189 Y C 1.046 177.164 175.900 0.363 0.000 1.158 189 Y CA -0.407 57.976 58.100 0.473 0.000 1.307 189 Y CB -0.409 38.423 38.460 0.619 0.000 1.036 189 Y HN -0.101 nan 8.280 nan 0.000 0.532 190 L N 0.405 121.771 121.223 0.237 0.000 2.492 190 L HA 0.288 4.644 4.340 0.027 0.000 0.259 190 L C 0.829 177.634 176.870 -0.108 0.000 1.229 190 L CA 0.051 54.856 54.840 -0.059 0.000 0.903 190 L CB 0.468 42.310 42.059 -0.363 0.000 1.114 190 L HN 0.056 nan 8.230 nan 0.000 0.494 191 T N -1.896 112.676 114.554 0.031 0.000 3.054 191 T HA 0.043 4.409 4.350 0.027 0.000 0.259 191 T C 0.631 175.318 174.700 -0.023 0.000 1.092 191 T CA 0.363 62.490 62.100 0.045 0.000 1.121 191 T CB -0.084 68.858 68.868 0.124 0.000 0.912 191 T HN 0.523 nan 8.240 nan 0.000 0.489 192 Q N 0.635 120.419 119.800 -0.027 0.000 2.475 192 Q HA -0.209 4.147 4.340 0.027 0.000 0.280 192 Q C 0.712 176.691 176.000 -0.034 0.000 1.234 192 Q CA 0.973 56.759 55.803 -0.028 0.000 0.873 192 Q CB -1.749 26.956 28.738 -0.055 0.000 1.256 192 Q HN 0.781 nan 8.270 nan 0.000 0.475 193 E N 0.547 120.719 120.200 -0.046 0.000 2.077 193 E HA -0.164 4.202 4.350 0.027 0.000 0.193 193 E C 1.546 178.079 176.600 -0.113 0.000 0.989 193 E CA 1.086 57.444 56.400 -0.070 0.000 0.800 193 E CB 0.013 29.674 29.700 -0.065 0.000 0.746 193 E HN 0.450 nan 8.360 nan 0.000 0.452 194 K N 0.566 120.848 120.400 -0.196 0.000 2.025 194 K HA -0.126 4.210 4.320 0.027 0.000 0.207 194 K C 2.245 178.729 176.600 -0.194 0.000 1.049 194 K CA 0.800 56.818 56.287 -0.450 0.000 0.933 194 K CB -0.197 31.692 32.500 -1.019 0.000 0.714 194 K HN 0.003 nan 8.250 nan 0.000 0.438 195 L N 1.467 122.750 121.223 0.100 0.000 2.093 195 L HA -0.080 4.277 4.340 0.027 0.000 0.208 195 L C 1.880 178.877 176.870 0.211 0.000 1.085 195 L CA 1.407 56.458 54.840 0.351 0.000 0.755 195 L CB -0.178 42.072 42.059 0.319 0.000 0.904 195 L HN 0.136 nan 8.230 nan 0.000 0.435 196 I N -0.944 119.671 120.570 0.076 0.000 2.252 196 I HA -0.274 3.912 4.170 0.027 0.000 0.245 196 I C 2.496 178.630 176.117 0.029 0.000 1.102 196 I CA 1.183 62.501 61.300 0.031 0.000 1.385 196 I CB -0.204 37.776 38.000 -0.032 0.000 1.064 196 I HN 0.359 nan 8.210 nan 0.000 0.414 197 Q N 0.461 120.267 119.800 0.011 0.000 2.084 197 Q HA -0.286 4.070 4.340 0.027 0.000 0.202 197 Q C 2.111 178.141 176.000 0.050 0.000 0.978 197 Q CA 1.957 57.759 55.803 -0.001 0.000 0.844 197 Q CB -0.631 28.084 28.738 -0.039 0.000 0.898 197 Q HN 0.563 nan 8.270 nan 0.000 0.426 198 Y N -0.375 119.938 120.300 0.022 0.000 2.097 198 Y HA -0.288 4.278 4.550 0.026 0.000 0.282 198 Y C 2.253 178.190 175.900 0.061 0.000 1.152 198 Y CA 1.865 60.014 58.100 0.082 0.000 1.136 198 Y CB -0.734 37.859 38.460 0.222 0.000 0.975 198 Y HN 0.279 nan 8.280 nan 0.000 0.498 199 C N 0.620 119.965 119.300 0.075 0.000 2.436 199 C HA -0.221 4.255 4.460 0.027 0.000 0.277 199 C C 2.657 177.577 174.990 -0.117 0.000 1.241 199 C CA 1.548 60.542 59.018 -0.040 0.000 1.721 199 C CB -1.183 26.593 27.740 0.060 0.000 2.043 199 C HN 0.634 nan 8.230 nan 0.000 0.472 200 Q N 0.914 120.671 119.800 -0.072 0.000 2.124 200 Q HA -0.174 4.182 4.340 0.027 0.000 0.202 200 Q C 2.332 178.271 176.000 -0.101 0.000 0.977 200 Q CA 1.945 57.702 55.803 -0.076 0.000 0.850 200 Q CB -0.422 28.282 28.738 -0.058 0.000 0.901 200 Q HN 0.854 nan 8.270 nan 0.000 0.429 201 S N 0.352 115.976 115.700 -0.128 0.000 2.442 201 S HA -0.060 4.426 4.470 0.027 0.000 0.236 201 S C 1.543 176.040 174.600 -0.171 0.000 1.007 201 S CA 0.711 58.831 58.200 -0.133 0.000 0.965 201 S CB 0.109 63.235 63.200 -0.123 0.000 0.773 201 S HN 0.108 nan 8.310 nan 0.000 0.504 202 K N 0.685 120.940 120.400 -0.242 0.000 2.374 202 K HA 0.307 4.643 4.320 0.027 0.000 0.196 202 K C 1.307 177.830 176.600 -0.128 0.000 1.023 202 K CA 0.530 56.686 56.287 -0.218 0.000 1.103 202 K CB -0.299 32.002 32.500 -0.332 0.000 0.848 202 K HN 0.564 nan 8.250 nan 0.000 0.528 203 G N 2.037 110.775 108.800 -0.104 0.000 2.147 203 G HA2 -0.256 3.720 3.960 0.027 0.000 0.244 203 G HA3 -0.256 3.720 3.960 0.027 0.000 0.244 203 G C 0.037 174.906 174.900 -0.052 0.000 1.005 203 G CA -0.050 45.011 45.100 -0.065 0.000 0.713 203 G HN 0.299 nan 8.290 nan 0.000 0.515 204 I N 0.980 121.511 120.570 -0.066 0.000 2.325 204 I HA 0.298 4.485 4.170 0.027 0.000 0.291 204 I C 0.921 177.015 176.117 -0.040 0.000 1.019 204 I CA -0.901 60.370 61.300 -0.048 0.000 1.302 204 I CB 1.436 39.401 38.000 -0.058 0.000 1.401 204 I HN -0.118 nan 8.210 nan 0.000 0.485 205 V N 7.711 127.607 119.914 -0.029 0.000 2.614 205 V HA 0.117 4.253 4.120 0.027 0.000 0.291 205 V C 0.326 176.406 176.094 -0.023 0.000 1.049 205 V CA -0.388 61.893 62.300 -0.032 0.000 1.038 205 V CB 1.467 33.268 31.823 -0.037 0.000 0.980 205 V HN 0.374 nan 8.190 nan 0.000 0.481 206 V N 4.320 124.218 119.914 -0.027 0.000 2.427 206 V HA 0.381 4.517 4.120 0.027 0.000 0.286 206 V C 0.337 176.423 176.094 -0.013 0.000 1.034 206 V CA -0.291 61.997 62.300 -0.019 0.000 0.893 206 V CB 1.833 33.639 31.823 -0.029 0.000 0.982 206 V HN 0.969 nan 8.190 nan 0.000 0.452 207 T N 4.349 118.911 114.554 0.015 0.000 2.771 207 T HA 0.620 4.986 4.350 0.027 0.000 0.281 207 T C 0.077 174.801 174.700 0.041 0.000 0.982 207 T CA -0.247 61.884 62.100 0.051 0.000 0.978 207 T CB 1.448 70.385 68.868 0.115 0.000 0.930 207 T HN 0.874 nan 8.240 nan 0.000 0.447 208 A N 3.849 126.686 122.820 0.028 0.000 2.269 208 A HA 0.630 4.966 4.320 0.027 0.000 0.302 208 A C -0.400 177.259 177.584 0.124 0.000 1.266 208 A CA -0.661 51.379 52.037 0.004 0.000 0.894 208 A CB -0.194 18.791 19.000 -0.024 0.000 1.147 208 A HN 0.804 nan 8.150 nan 0.000 0.537 209 Y N 1.076 121.431 120.300 0.091 0.000 2.519 209 Y HA 0.582 5.148 4.550 0.026 0.000 0.324 209 Y C 0.563 176.571 175.900 0.180 0.000 1.214 209 Y CA -1.580 56.602 58.100 0.136 0.000 1.260 209 Y CB 0.303 38.847 38.460 0.140 0.000 1.311 209 Y HN 0.773 nan 8.280 nan 0.000 0.505 210 S N 1.402 117.421 115.700 0.532 0.000 3.559 210 S HA -0.124 4.362 4.470 0.027 0.000 0.369 210 S C -1.860 172.918 174.600 0.297 0.000 0.987 210 S CA 0.688 59.132 58.200 0.407 0.000 1.187 210 S CB -1.297 62.215 63.200 0.519 0.000 0.914 210 S HN 0.837 nan 8.310 nan 0.000 0.480 211 P HA 0.042 nan 4.420 nan 0.000 0.229 211 P C 0.878 178.261 177.300 0.139 0.000 1.160 211 P CA 0.637 63.856 63.100 0.199 0.000 0.777 211 P CB 0.002 31.792 31.700 0.150 0.000 0.814 212 L N -1.806 119.472 121.223 0.091 0.000 2.628 212 L HA 0.399 4.755 4.340 0.027 0.000 0.229 212 L C 1.440 178.293 176.870 -0.028 0.000 1.137 212 L CA 0.500 55.357 54.840 0.028 0.000 0.909 212 L CB -0.706 41.371 42.059 0.029 0.000 1.137 212 L HN 0.057 nan 8.230 nan 0.000 0.470 213 G N -0.347 108.415 108.800 -0.064 0.000 2.157 213 G HA2 -0.324 3.652 3.960 0.027 0.000 0.239 213 G HA3 -0.324 3.652 3.960 0.027 0.000 0.239 213 G C 0.535 175.427 174.900 -0.014 0.000 0.982 213 G CA 0.256 45.266 45.100 -0.149 0.000 0.650 213 G HN 0.274 nan 8.290 nan 0.000 0.527 214 S N -0.026 115.684 115.700 0.018 0.000 3.524 214 S HA -0.156 4.330 4.470 0.027 0.000 0.377 214 S C 0.050 174.589 174.600 -0.101 0.000 0.949 214 S CA 1.214 59.395 58.200 -0.032 0.000 1.264 214 S CB -0.341 62.883 63.200 0.040 0.000 0.918 214 S HN 0.692 nan 8.310 nan 0.000 0.517 215 P HA -0.057 nan 4.420 nan 0.000 0.225 215 P C 0.748 177.961 177.300 -0.144 0.000 1.148 215 P CA 1.309 64.370 63.100 -0.065 0.000 0.779 215 P CB -0.147 31.531 31.700 -0.037 0.000 0.780 216 D N -0.387 119.878 120.400 -0.225 0.000 2.328 216 D HA -0.045 4.611 4.640 0.027 0.000 0.221 216 D C 0.714 176.738 176.300 -0.459 0.000 1.072 216 D CA -0.274 53.549 54.000 -0.295 0.000 0.850 216 D CB -0.706 39.916 40.800 -0.297 0.000 0.922 216 D HN 0.253 nan 8.370 nan 0.000 0.516 217 R N 1.173 121.339 120.500 -0.557 0.000 2.538 217 R HA 0.092 4.448 4.340 0.027 0.000 0.282 217 R C -1.674 174.194 176.300 -0.720 0.000 1.009 217 R CA -0.750 54.823 56.100 -0.878 0.000 1.063 217 R CB -0.199 29.474 30.300 -1.045 0.000 0.945 217 R HN -0.122 nan 8.270 nan 0.000 0.414 218 P HA -0.098 nan 4.420 nan 0.000 0.230 218 P C 0.093 177.375 177.300 -0.030 0.000 1.158 218 P CA 0.873 63.847 63.100 -0.209 0.000 0.769 218 P CB -0.093 31.595 31.700 -0.022 0.000 0.807 219 W N -1.186 120.154 121.300 0.068 0.000 3.239 219 W HA 0.690 5.367 4.660 0.028 0.000 0.368 219 W C 0.122 176.696 176.519 0.091 0.000 1.154 219 W CA -0.935 56.456 57.345 0.076 0.000 1.860 219 W CB -1.155 28.359 29.460 0.089 0.000 1.094 219 W HN -0.148 nan 8.180 nan 0.000 0.643 220 A N 2.200 125.007 122.820 -0.022 0.000 2.520 220 A HA 0.365 4.702 4.320 0.027 0.000 0.235 220 A C 0.113 177.772 177.584 0.125 0.000 1.065 220 A CA 0.194 52.269 52.037 0.063 0.000 0.764 220 A CB 0.219 19.204 19.000 -0.024 0.000 1.002 220 A HN 0.386 nan 8.150 nan 0.000 0.502 221 K N 2.044 122.539 120.400 0.158 0.000 2.316 221 K HA 0.433 4.769 4.320 0.027 0.000 0.251 221 K C -2.247 174.407 176.600 0.089 0.000 0.934 221 K CA -1.756 54.606 56.287 0.126 0.000 0.802 221 K CB 2.122 34.713 32.500 0.153 0.000 1.171 221 K HN 0.288 nan 8.250 nan 0.000 0.426 222 P HA -0.138 nan 4.420 nan 0.000 0.220 222 P C 0.003 177.314 177.300 0.019 0.000 1.148 222 P CA 1.052 64.170 63.100 0.031 0.000 0.803 222 P CB 0.333 32.045 31.700 0.020 0.000 0.782 223 E N -0.530 119.684 120.200 0.023 0.000 2.265 223 E HA -0.098 4.268 4.350 0.027 0.000 0.196 223 E C 0.433 177.008 176.600 -0.041 0.000 0.996 223 E CA 0.665 57.061 56.400 -0.007 0.000 0.832 223 E CB -1.052 28.649 29.700 0.001 0.000 0.756 223 E HN 0.320 nan 8.360 nan 0.000 0.491 224 D N 2.195 122.598 120.400 0.004 0.000 2.488 224 D HA 0.001 4.657 4.640 0.027 0.000 0.238 224 D C -1.994 174.216 176.300 -0.151 0.000 1.138 224 D CA -1.045 52.938 54.000 -0.027 0.000 0.873 224 D CB 0.173 41.102 40.800 0.214 0.000 1.183 224 D HN 0.027 nan 8.370 nan 0.000 0.458 225 P HA 0.012 nan 4.420 nan 0.000 0.270 225 P C -0.568 176.700 177.300 -0.054 0.000 1.227 225 P CA -0.330 62.577 63.100 -0.320 0.000 0.788 225 P CB 0.636 31.968 31.700 -0.613 0.000 0.926 226 S N 0.910 116.641 115.700 0.053 0.000 2.733 226 S HA 0.268 4.754 4.470 0.027 0.000 0.307 226 S C 1.179 175.839 174.600 0.099 0.000 1.127 226 S CA -0.727 57.523 58.200 0.084 0.000 1.097 226 S CB -0.264 62.953 63.200 0.030 0.000 1.003 226 S HN 0.322 nan 8.310 nan 0.000 0.477 227 L N 4.397 125.642 121.223 0.037 0.000 2.042 227 L HA -0.100 4.256 4.340 0.027 0.000 0.210 227 L C 2.019 178.849 176.870 -0.067 0.000 1.076 227 L CA 1.448 56.200 54.840 -0.147 0.000 0.749 227 L CB -0.287 41.613 42.059 -0.264 0.000 0.893 227 L HN 0.674 nan 8.230 nan 0.000 0.432 228 L N -0.795 120.409 121.223 -0.031 0.000 2.353 228 L HA -0.178 4.178 4.340 0.027 0.000 0.220 228 L C 1.560 178.421 176.870 -0.015 0.000 1.133 228 L CA 1.012 55.840 54.840 -0.020 0.000 0.798 228 L CB -0.202 41.851 42.059 -0.011 0.000 0.922 228 L HN 0.293 nan 8.230 nan 0.000 0.445 229 E N -1.453 118.742 120.200 -0.009 0.000 2.548 229 E HA 0.016 4.382 4.350 0.027 0.000 0.206 229 E C -0.105 176.487 176.600 -0.014 0.000 1.005 229 E CA -0.257 56.137 56.400 -0.010 0.000 0.951 229 E CB 0.437 30.132 29.700 -0.009 0.000 1.035 229 E HN 0.159 nan 8.360 nan 0.000 0.470 230 D N 1.992 122.385 120.400 -0.011 0.000 2.358 230 D HA 0.005 4.661 4.640 0.027 0.000 0.258 230 D C -1.435 174.835 176.300 -0.049 0.000 1.223 230 D CA -1.956 52.029 54.000 -0.024 0.000 0.886 230 D CB 1.334 42.129 40.800 -0.009 0.000 1.120 230 D HN -0.014 nan 8.370 nan 0.000 0.482 231 P HA -0.060 nan 4.420 nan 0.000 0.223 231 P C 1.024 178.296 177.300 -0.047 0.000 1.151 231 P CA 0.623 63.695 63.100 -0.046 0.000 0.787 231 P CB 0.464 32.136 31.700 -0.046 0.000 0.788 232 R N -0.338 120.105 120.500 -0.093 0.000 2.115 232 R HA 0.051 4.407 4.340 0.027 0.000 0.230 232 R C 2.495 178.811 176.300 0.027 0.000 1.111 232 R CA 1.025 57.086 56.100 -0.064 0.000 0.976 232 R CB -0.649 29.503 30.300 -0.247 0.000 0.870 232 R HN 0.250 nan 8.270 nan 0.000 0.445 233 I N 0.752 121.321 120.570 -0.002 0.000 2.333 233 I HA -0.187 3.999 4.170 0.027 0.000 0.246 233 I C 2.139 178.274 176.117 0.029 0.000 1.106 233 I CA 1.082 62.409 61.300 0.046 0.000 1.411 233 I CB -0.253 37.752 38.000 0.009 0.000 1.082 233 I HN 0.089 nan 8.210 nan 0.000 0.420 234 K N 1.217 121.620 120.400 0.005 0.000 2.103 234 K HA -0.168 4.168 4.320 0.027 0.000 0.207 234 K C 2.267 178.874 176.600 0.011 0.000 1.048 234 K CA 1.592 57.880 56.287 0.002 0.000 0.930 234 K CB -0.198 32.296 32.500 -0.010 0.000 0.716 234 K HN 0.310 nan 8.250 nan 0.000 0.444 235 A N 1.298 124.126 122.820 0.015 0.000 1.933 235 A HA -0.136 4.200 4.320 0.027 0.000 0.218 235 A C 2.064 179.668 177.584 0.033 0.000 1.175 235 A CA 1.206 53.253 52.037 0.017 0.000 0.628 235 A CB -0.459 18.551 19.000 0.017 0.000 0.814 235 A HN 0.180 nan 8.150 nan 0.000 0.444 236 I N -0.375 120.235 120.570 0.066 0.000 2.252 236 I HA -0.249 3.937 4.170 0.027 0.000 0.245 236 I C 2.986 179.195 176.117 0.153 0.000 1.102 236 I CA 0.903 62.272 61.300 0.115 0.000 1.385 236 I CB -0.344 37.737 38.000 0.135 0.000 1.064 236 I HN 0.358 nan 8.210 nan 0.000 0.414 237 A N 0.918 123.794 122.820 0.094 0.000 1.892 237 A HA -0.259 4.077 4.320 0.027 0.000 0.218 237 A C 2.544 180.141 177.584 0.022 0.000 1.188 237 A CA 2.171 54.239 52.037 0.053 0.000 0.631 237 A CB -0.948 18.056 19.000 0.007 0.000 0.822 237 A HN 0.447 nan 8.150 nan 0.000 0.447 238 A N -0.169 122.653 122.820 0.004 0.000 1.933 238 A HA -0.192 4.144 4.320 0.027 0.000 0.218 238 A C 2.089 179.647 177.584 -0.043 0.000 1.175 238 A CA 2.190 54.215 52.037 -0.021 0.000 0.628 238 A CB -0.495 18.494 19.000 -0.019 0.000 0.814 238 A HN 0.607 nan 8.150 nan 0.000 0.444 239 K N -1.226 119.138 120.400 -0.060 0.000 2.211 239 K HA -0.204 4.132 4.320 0.027 0.000 0.204 239 K C 1.336 177.767 176.600 -0.281 0.000 1.047 239 K CA 1.751 57.940 56.287 -0.164 0.000 0.935 239 K CB -0.220 32.164 32.500 -0.194 0.000 0.728 239 K HN 0.659 nan 8.250 nan 0.000 0.452 240 H N -0.804 118.239 119.070 -0.045 0.000 2.652 240 H HA 0.090 4.663 4.556 0.027 0.000 0.274 240 H C 0.048 175.277 175.328 -0.165 0.000 1.021 240 H CA 0.145 56.139 56.048 -0.089 0.000 1.187 240 H CB 0.470 30.154 29.762 -0.130 0.000 1.505 240 H HN 0.252 nan 8.280 nan 0.000 0.530 241 N N 1.529 120.200 118.700 -0.047 0.000 2.740 241 N HA -0.172 4.584 4.740 0.027 0.000 0.248 241 N C -0.782 174.647 175.510 -0.134 0.000 1.062 241 N CA 0.588 53.594 53.050 -0.072 0.000 0.704 241 N CB -0.505 37.950 38.487 -0.053 0.000 0.968 241 N HN 0.286 nan 8.380 nan 0.000 0.547 242 K N -0.780 119.517 120.400 -0.172 0.000 2.395 242 K HA 0.508 4.844 4.320 0.027 0.000 0.245 242 K C 0.438 176.955 176.600 -0.138 0.000 1.017 242 K CA -0.352 55.781 56.287 -0.256 0.000 0.852 242 K CB 1.217 33.348 32.500 -0.615 0.000 1.311 242 K HN 0.254 nan 8.250 nan 0.000 0.452 243 T N -2.203 112.290 114.554 -0.103 0.000 2.847 243 T HA 0.126 4.492 4.350 0.027 0.000 0.279 243 T C 1.277 175.959 174.700 -0.031 0.000 0.984 243 T CA -0.193 61.877 62.100 -0.049 0.000 0.988 243 T CB 0.724 69.576 68.868 -0.026 0.000 1.040 243 T HN 0.437 nan 8.240 nan 0.000 0.528 244 T N 1.110 115.657 114.554 -0.012 0.000 2.788 244 T HA -0.027 4.339 4.350 0.027 0.000 0.268 244 T C 2.362 177.070 174.700 0.014 0.000 1.044 244 T CA 1.386 63.487 62.100 0.001 0.000 1.139 244 T CB -0.856 68.009 68.868 -0.005 0.000 0.867 244 T HN 0.790 nan 8.240 nan 0.000 0.454 245 A N 1.282 124.111 122.820 0.015 0.000 1.933 245 A HA -0.185 4.152 4.320 0.027 0.000 0.218 245 A C 2.269 179.884 177.584 0.052 0.000 1.175 245 A CA 1.596 53.652 52.037 0.032 0.000 0.628 245 A CB -0.619 18.401 19.000 0.033 0.000 0.814 245 A HN 0.539 nan 8.150 nan 0.000 0.444 246 Q N -0.685 119.141 119.800 0.043 0.000 2.079 246 Q HA -0.097 4.259 4.340 0.027 0.000 0.200 246 Q C 2.141 178.247 176.000 0.177 0.000 0.974 246 Q CA 1.547 57.396 55.803 0.076 0.000 0.840 246 Q CB -0.310 28.423 28.738 -0.007 0.000 0.898 246 Q HN 0.481 nan 8.270 nan 0.000 0.430 247 V N 1.093 121.093 119.914 0.143 0.000 2.343 247 V HA -0.262 3.874 4.120 0.027 0.000 0.247 247 V C 2.122 178.305 176.094 0.148 0.000 1.051 247 V CA 1.565 63.981 62.300 0.194 0.000 1.036 247 V CB -0.439 31.451 31.823 0.111 0.000 0.654 247 V HN 0.365 nan 8.190 nan 0.000 0.451 248 L N -0.923 120.363 121.223 0.105 0.000 2.191 248 L HA -0.142 4.214 4.340 0.027 0.000 0.212 248 L C 2.197 179.160 176.870 0.154 0.000 1.103 248 L CA 1.422 56.339 54.840 0.128 0.000 0.769 248 L CB -0.383 41.722 42.059 0.078 0.000 0.908 248 L HN 0.302 nan 8.230 nan 0.000 0.438 249 I N -0.927 119.702 120.570 0.099 0.000 2.480 249 I HA -0.158 4.028 4.170 0.027 0.000 0.251 249 I C 2.656 178.758 176.117 -0.024 0.000 1.124 249 I CA 0.467 61.790 61.300 0.038 0.000 1.444 249 I CB -0.060 37.947 38.000 0.012 0.000 1.098 249 I HN 0.118 nan 8.210 nan 0.000 0.428 250 R N 1.004 121.494 120.500 -0.017 0.000 2.115 250 R HA -0.162 4.194 4.340 0.027 0.000 0.226 250 R C 2.125 178.372 176.300 -0.090 0.000 1.100 250 R CA 1.259 57.256 56.100 -0.171 0.000 0.980 250 R CB -0.681 29.433 30.300 -0.310 0.000 0.875 250 R HN 0.247 nan 8.270 nan 0.000 0.445 251 F N 2.470 122.350 119.950 -0.116 0.000 2.046 251 F HA -0.049 4.494 4.527 0.027 0.000 0.297 251 F C -1.035 174.712 175.800 -0.089 0.000 1.123 251 F CA 1.115 59.061 58.000 -0.090 0.000 1.199 251 F CB -1.158 37.821 39.000 -0.036 0.000 0.972 251 F HN 0.066 nan 8.300 nan 0.000 0.474 252 P HA -0.187 nan 4.420 nan 0.000 0.218 252 P C 2.004 179.150 177.300 -0.256 0.000 1.149 252 P CA 1.975 64.843 63.100 -0.387 0.000 0.817 252 P CB -0.397 31.184 31.700 -0.199 0.000 0.785 253 M N -0.574 118.906 119.600 -0.199 0.000 2.144 253 M HA -0.193 4.303 4.480 0.027 0.000 0.260 253 M C 2.164 178.355 176.300 -0.183 0.000 1.067 253 M CA 1.869 57.057 55.300 -0.187 0.000 1.095 253 M CB -0.882 31.573 32.600 -0.242 0.000 1.365 253 M HN -0.017 nan 8.290 nan 0.000 0.406 254 Q N -0.302 119.379 119.800 -0.198 0.000 2.444 254 Q HA 0.008 4.364 4.340 0.027 0.000 0.206 254 Q C 0.932 176.837 176.000 -0.158 0.000 0.948 254 Q CA 0.331 56.036 55.803 -0.163 0.000 0.946 254 Q CB 0.227 28.879 28.738 -0.143 0.000 1.027 254 Q HN 0.505 nan 8.270 nan 0.000 0.513 255 R N 0.532 120.905 120.500 -0.211 0.000 2.466 255 R HA 0.140 4.496 4.340 0.027 0.000 0.279 255 R C -0.194 176.017 176.300 -0.148 0.000 0.976 255 R CA -0.142 55.841 56.100 -0.194 0.000 1.081 255 R CB 0.257 30.392 30.300 -0.275 0.000 1.215 255 R HN 0.119 nan 8.270 nan 0.000 0.546 256 N N 0.885 119.508 118.700 -0.129 0.000 2.747 256 N HA -0.165 4.592 4.740 0.027 0.000 0.249 256 N C -0.731 174.721 175.510 -0.097 0.000 1.107 256 N CA 0.931 53.921 53.050 -0.099 0.000 0.707 256 N CB -1.301 37.137 38.487 -0.081 0.000 1.054 256 N HN 0.292 nan 8.380 nan 0.000 0.555 257 L N -0.242 120.912 121.223 -0.116 0.000 2.352 257 L HA 0.594 4.950 4.340 0.027 0.000 0.269 257 L C 0.974 177.805 176.870 -0.066 0.000 1.034 257 L CA -1.082 53.702 54.840 -0.094 0.000 0.806 257 L CB 1.304 43.290 42.059 -0.120 0.000 1.244 257 L HN -0.260 nan 8.230 nan 0.000 0.447 258 V N 1.636 121.534 119.914 -0.028 0.000 2.686 258 V HA 0.435 4.571 4.120 0.027 0.000 0.295 258 V C -0.069 176.048 176.094 0.039 0.000 1.057 258 V CA -0.433 61.880 62.300 0.022 0.000 1.012 258 V CB 2.100 33.962 31.823 0.064 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 5.867 125.813 119.914 0.053 0.000 2.888 259 V HA 0.628 4.764 4.120 0.027 0.000 0.309 259 V C -0.677 175.458 176.094 0.068 0.000 1.114 259 V CA -0.558 61.774 62.300 0.054 0.000 0.940 259 V CB 2.099 33.931 31.823 0.015 0.000 1.021 259 V HN 0.800 nan 8.190 nan 0.000 0.426 260 I N 3.993 124.619 120.570 0.093 0.000 2.956 260 I HA 0.534 4.720 4.170 0.027 0.000 0.311 260 I C -2.604 173.585 176.117 0.121 0.000 1.436 260 I CA -1.748 59.597 61.300 0.075 0.000 0.872 260 I CB 1.270 39.306 38.000 0.060 0.000 2.099 260 I HN 0.362 nan 8.210 nan 0.000 0.624 261 P HA 0.003 nan 4.420 nan 0.000 0.265 261 P C -0.580 176.782 177.300 0.105 0.000 1.193 261 P CA 0.144 63.320 63.100 0.127 0.000 0.765 261 P CB 1.141 32.922 31.700 0.135 0.000 0.823 262 K N 2.070 122.511 120.400 0.068 0.000 2.156 262 K HA 0.479 4.815 4.320 0.027 0.000 0.271 262 K C -0.862 175.734 176.600 -0.007 0.000 0.995 262 K CA -0.377 55.921 56.287 0.019 0.000 0.890 262 K CB 0.997 33.492 32.500 -0.009 0.000 1.073 262 K HN 0.481 nan 8.250 nan 0.000 0.454 263 S N 2.103 117.784 115.700 -0.032 0.000 2.537 263 S HA 0.329 4.816 4.470 0.027 0.000 0.271 263 S C -0.222 174.341 174.600 -0.062 0.000 1.148 263 S CA -0.515 57.661 58.200 -0.041 0.000 0.868 263 S CB 1.183 64.377 63.200 -0.009 0.000 1.115 263 S HN 0.418 nan 8.310 nan 0.000 0.461 264 V N 0.763 120.642 119.914 -0.060 0.000 3.528 264 V HA 0.438 4.575 4.120 0.027 0.000 0.294 264 V C 0.399 176.466 176.094 -0.044 0.000 1.404 264 V CA 0.021 62.287 62.300 -0.058 0.000 1.065 264 V CB 0.001 31.790 31.823 -0.058 0.000 0.904 264 V HN 0.710 nan 8.190 nan 0.000 0.435 265 T N 3.754 118.287 114.554 -0.035 0.000 2.729 265 T HA 0.335 4.702 4.350 0.027 0.000 0.296 265 T C -1.688 173.005 174.700 -0.012 0.000 0.928 265 T CA -0.542 61.545 62.100 -0.021 0.000 1.045 265 T CB 1.561 70.420 68.868 -0.015 0.000 0.902 265 T HN 0.228 nan 8.240 nan 0.000 0.500 266 P HA -0.097 nan 4.420 nan 0.000 0.216 266 P C 1.146 178.458 177.300 0.021 0.000 1.150 266 P CA 0.908 64.007 63.100 -0.002 0.000 0.837 266 P CB 0.251 31.949 31.700 -0.004 0.000 0.786 267 E N -0.641 119.571 120.200 0.021 0.000 2.110 267 E HA -0.134 4.232 4.350 0.027 0.000 0.193 267 E C 2.039 178.670 176.600 0.052 0.000 0.988 267 E CA 1.046 57.466 56.400 0.033 0.000 0.804 267 E CB -0.510 29.204 29.700 0.022 0.000 0.745 267 E HN 0.233 nan 8.360 nan 0.000 0.458 268 R N 0.133 120.660 120.500 0.044 0.000 2.093 268 R HA 0.083 4.439 4.340 0.027 0.000 0.224 268 R C 2.323 178.687 176.300 0.106 0.000 1.101 268 R CA 0.793 56.929 56.100 0.061 0.000 0.979 268 R CB -0.257 30.064 30.300 0.035 0.000 0.877 268 R HN 0.176 nan 8.270 nan 0.000 0.441 269 I N 0.787 121.411 120.570 0.090 0.000 2.163 269 I HA -0.322 3.864 4.170 0.027 0.000 0.243 269 I C 2.590 178.894 176.117 0.311 0.000 1.085 269 I CA 1.521 62.904 61.300 0.140 0.000 1.347 269 I CB -0.443 37.550 38.000 -0.011 0.000 1.044 269 I HN 0.207 nan 8.210 nan 0.000 0.408 270 A N 0.298 123.241 122.820 0.206 0.000 1.877 270 A HA -0.271 4.065 4.320 0.027 0.000 0.216 270 A C 2.320 180.041 177.584 0.228 0.000 1.186 270 A CA 1.942 54.110 52.037 0.218 0.000 0.620 270 A CB -0.725 18.352 19.000 0.128 0.000 0.822 270 A HN 0.522 nan 8.150 nan 0.000 0.443 271 E N 0.064 120.361 120.200 0.162 0.000 2.049 271 E HA -0.271 4.095 4.350 0.027 0.000 0.198 271 E C 1.539 178.230 176.600 0.151 0.000 1.007 271 E CA 1.628 58.104 56.400 0.127 0.000 0.809 271 E CB -0.229 29.519 29.700 0.081 0.000 0.749 271 E HN 0.530 nan 8.360 nan 0.000 0.450 272 N N -0.326 118.490 118.700 0.193 0.000 2.443 272 N HA -0.144 4.612 4.740 0.027 0.000 0.184 272 N C 1.180 176.794 175.510 0.173 0.000 1.037 272 N CA 0.710 53.873 53.050 0.189 0.000 0.896 272 N CB -0.292 38.349 38.487 0.257 0.000 0.959 272 N HN 0.246 nan 8.380 nan 0.000 0.442 273 F N 1.211 121.201 119.950 0.066 0.000 2.664 273 F HA 0.161 4.703 4.527 0.026 0.000 0.296 273 F C 0.547 176.401 175.800 0.090 0.000 1.125 273 F CA 0.251 58.227 58.000 -0.040 0.000 1.444 273 F CB 0.324 39.242 39.000 -0.136 0.000 1.114 273 F HN -0.197 nan 8.300 nan 0.000 0.576 274 K N 1.389 121.874 120.400 0.142 0.000 2.751 274 K HA 0.180 4.516 4.320 0.027 0.000 0.252 274 K C 0.337 176.979 176.600 0.071 0.000 1.277 274 K CA 0.144 56.505 56.287 0.123 0.000 1.226 274 K CB 0.103 32.682 32.500 0.131 0.000 1.658 274 K HN 0.189 nan 8.250 nan 0.000 0.303 275 V N -2.949 116.919 119.914 -0.076 0.000 3.166 275 V HA 0.237 4.373 4.120 0.027 0.000 0.332 275 V C 0.400 176.236 176.094 -0.430 0.000 1.434 275 V CA -0.232 61.979 62.300 -0.149 0.000 1.121 275 V CB -0.717 30.907 31.823 -0.332 0.000 1.062 275 V HN 0.272 nan 8.190 nan 0.000 0.489 276 F N 1.813 121.715 119.950 -0.080 0.000 2.682 276 F HA 0.329 4.872 4.527 0.027 0.000 0.308 276 F C 1.669 177.445 175.800 -0.039 0.000 1.093 276 F CA 0.150 58.077 58.000 -0.123 0.000 1.244 276 F CB 0.554 39.450 39.000 -0.174 0.000 1.052 276 F HN 0.325 nan 8.300 nan 0.000 0.573 277 D N 0.283 120.803 120.400 0.200 0.000 2.342 277 D HA 0.049 4.705 4.640 0.027 0.000 0.221 277 D C 0.104 176.555 176.300 0.251 0.000 1.101 277 D CA 0.172 54.286 54.000 0.190 0.000 0.837 277 D CB -0.423 40.481 40.800 0.173 0.000 0.938 277 D HN 0.243 nan 8.370 nan 0.000 0.508 278 F N -0.455 119.479 119.950 -0.028 0.000 2.741 278 F HA 0.612 5.156 4.527 0.027 0.000 0.313 278 F C -1.988 173.754 175.800 -0.096 0.000 1.153 278 F CA -1.215 56.757 58.000 -0.045 0.000 0.931 278 F CB 1.084 40.050 39.000 -0.058 0.000 1.335 278 F HN -0.094 nan 8.300 nan 0.000 0.460 279 E N 2.364 122.409 120.200 -0.259 0.000 2.331 279 E HA 0.514 4.881 4.350 0.027 0.000 0.275 279 E C -1.822 174.594 176.600 -0.306 0.000 0.895 279 E CA -1.009 55.125 56.400 -0.443 0.000 0.753 279 E CB 2.679 32.260 29.700 -0.199 0.000 1.216 279 E HN 0.822 nan 8.360 nan 0.000 0.434 280 L N 2.465 123.475 121.223 -0.355 0.000 2.416 280 L HA 0.157 4.513 4.340 0.027 0.000 0.272 280 L C 0.941 177.810 176.870 -0.002 0.000 1.161 280 L CA -0.384 54.378 54.840 -0.130 0.000 0.845 280 L CB 0.747 42.763 42.059 -0.072 0.000 1.119 280 L HN 0.708 nan 8.230 nan 0.000 0.464 281 S N 1.040 116.804 115.700 0.107 0.000 2.580 281 S HA 0.027 4.513 4.470 0.027 0.000 0.266 281 S C 1.274 175.899 174.600 0.042 0.000 1.354 281 S CA -0.219 58.026 58.200 0.075 0.000 1.008 281 S CB 1.138 64.394 63.200 0.094 0.000 0.898 281 S HN 0.709 nan 8.310 nan 0.000 0.555 282 S N 0.716 116.431 115.700 0.025 0.000 2.383 282 S HA -0.254 4.232 4.470 0.027 0.000 0.229 282 S C 1.837 176.447 174.600 0.017 0.000 1.030 282 S CA 1.327 59.536 58.200 0.015 0.000 1.002 282 S CB -0.752 62.452 63.200 0.006 0.000 0.829 282 S HN 0.849 nan 8.310 nan 0.000 0.467 283 Q N 0.972 120.785 119.800 0.021 0.000 2.123 283 Q HA -0.146 4.210 4.340 0.027 0.000 0.199 283 Q C 1.242 177.245 176.000 0.006 0.000 0.966 283 Q CA 1.282 57.092 55.803 0.011 0.000 0.845 283 Q CB -0.126 28.621 28.738 0.015 0.000 0.907 283 Q HN 0.453 nan 8.270 nan 0.000 0.439 284 D N 0.223 120.643 120.400 0.033 0.000 2.104 284 D HA -0.191 4.465 4.640 0.027 0.000 0.194 284 D C 1.912 178.204 176.300 -0.014 0.000 0.994 284 D CA 1.207 55.227 54.000 0.033 0.000 0.830 284 D CB -0.065 40.798 40.800 0.105 0.000 0.959 284 D HN 0.313 nan 8.370 nan 0.000 0.452 285 M N 0.395 120.016 119.600 0.035 0.000 2.086 285 M HA -0.102 4.394 4.480 0.027 0.000 0.261 285 M C 2.254 178.588 176.300 0.057 0.000 1.067 285 M CA 1.211 56.572 55.300 0.102 0.000 1.116 285 M CB -1.341 31.323 32.600 0.107 0.000 1.348 285 M HN -0.048 nan 8.290 nan 0.000 0.407 286 T N 0.437 114.992 114.554 0.001 0.000 2.821 286 T HA -0.091 4.275 4.350 0.027 0.000 0.267 286 T C 1.839 176.467 174.700 -0.120 0.000 1.046 286 T CA 1.752 63.834 62.100 -0.029 0.000 1.139 286 T CB -0.238 68.617 68.868 -0.023 0.000 0.871 286 T HN 0.407 nan 8.240 nan 0.000 0.454 287 T N 2.489 116.942 114.554 -0.168 0.000 2.708 287 T HA 0.019 4.385 4.350 0.027 0.000 0.266 287 T C 1.977 176.228 174.700 -0.748 0.000 1.037 287 T CA 0.925 62.827 62.100 -0.330 0.000 1.146 287 T CB -0.498 68.251 68.868 -0.198 0.000 0.865 287 T HN 0.243 nan 8.240 nan 0.000 0.435 288 L N 0.463 121.314 121.223 -0.619 0.000 2.042 288 L HA -0.103 4.253 4.340 0.027 0.000 0.210 288 L C 2.475 179.019 176.870 -0.542 0.000 1.076 288 L CA 1.189 55.548 54.840 -0.800 0.000 0.749 288 L CB -0.627 40.835 42.059 -0.995 0.000 0.893 288 L HN 0.258 nan 8.230 nan 0.000 0.432 289 L N -0.476 120.631 121.223 -0.194 0.000 2.131 289 L HA -0.196 4.160 4.340 0.027 0.000 0.210 289 L C 2.760 179.607 176.870 -0.037 0.000 1.092 289 L CA 1.416 56.279 54.840 0.038 0.000 0.759 289 L CB -0.574 41.541 42.059 0.092 0.000 0.903 289 L HN 0.409 nan 8.230 nan 0.000 0.435 290 S N -1.198 114.392 115.700 -0.183 0.000 2.507 290 S HA -0.156 4.330 4.470 0.027 0.000 0.235 290 S C 1.508 176.159 174.600 0.084 0.000 0.988 290 S CA 0.504 58.656 58.200 -0.079 0.000 0.944 290 S CB -0.452 62.684 63.200 -0.108 0.000 0.762 290 S HN 0.398 nan 8.310 nan 0.000 0.526 291 Y N 2.013 122.368 120.300 0.093 0.000 2.471 291 Y HA 0.394 4.960 4.550 0.027 0.000 0.286 291 Y C 0.878 176.914 175.900 0.226 0.000 1.188 291 Y CA -1.768 56.426 58.100 0.157 0.000 1.286 291 Y CB -1.624 36.958 38.460 0.203 0.000 1.072 291 Y HN 0.318 nan 8.280 nan 0.000 0.517 292 N N 1.574 120.452 118.700 0.297 0.000 2.412 292 N HA -0.060 4.697 4.740 0.027 0.000 0.258 292 N C 0.822 176.461 175.510 0.215 0.000 1.236 292 N CA 0.389 53.601 53.050 0.270 0.000 0.882 292 N CB 0.558 39.150 38.487 0.174 0.000 1.066 292 N HN 0.015 nan 8.380 nan 0.000 0.465 293 R N 2.117 122.760 120.500 0.239 0.000 2.509 293 R HA 0.193 4.550 4.340 0.027 0.000 0.297 293 R C -0.295 176.130 176.300 0.208 0.000 0.951 293 R CA -0.296 55.900 56.100 0.161 0.000 1.103 293 R CB -0.540 29.792 30.300 0.054 0.000 1.283 293 R HN 0.668 nan 8.270 nan 0.000 0.534 294 N N 0.509 119.341 118.700 0.220 0.000 2.708 294 N HA -0.216 4.540 4.740 0.027 0.000 0.249 294 N C -0.957 174.709 175.510 0.261 0.000 1.097 294 N CA 0.838 53.999 53.050 0.187 0.000 0.710 294 N CB -1.325 37.245 38.487 0.140 0.000 1.032 294 N HN 0.333 nan 8.380 nan 0.000 0.551 295 W N 2.210 123.598 121.300 0.147 0.000 2.357 295 W HA 0.339 5.017 4.660 0.029 0.000 0.317 295 W C 0.521 177.191 176.519 0.251 0.000 1.101 295 W CA -0.811 56.647 57.345 0.188 0.000 1.380 295 W CB 0.308 29.896 29.460 0.213 0.000 1.266 295 W HN 0.000 nan 8.180 nan 0.000 0.419 296 R N 5.355 125.714 120.500 -0.235 0.000 2.295 296 R HA 0.375 4.731 4.340 0.027 0.000 0.324 296 R C -0.388 175.652 176.300 -0.434 0.000 0.968 296 R CA -0.310 55.615 56.100 -0.293 0.000 0.837 296 R CB 1.724 31.882 30.300 -0.237 0.000 1.133 296 R HN 0.526 nan 8.270 nan 0.000 0.450 297 V N 3.778 123.484 119.914 -0.346 0.000 2.949 297 V HA 0.045 4.181 4.120 0.027 0.000 0.245 297 V C 0.016 176.334 176.094 0.372 0.000 1.086 297 V CA 0.719 62.915 62.300 -0.173 0.000 1.097 297 V CB 0.664 32.306 31.823 -0.303 0.000 0.762 297 V HN 0.777 nan 8.190 nan 0.000 0.470 298 C N 1.566 121.093 119.300 0.380 0.000 2.206 298 C HA 0.824 5.300 4.460 0.027 0.000 0.324 298 C C 0.427 175.708 174.990 0.485 0.000 1.120 298 C CA -0.024 59.355 59.018 0.601 0.000 1.546 298 C CB -1.148 27.051 27.740 0.766 0.000 2.023 298 C HN 0.597 nan 8.230 nan 0.000 0.448 299 A N 4.126 127.112 122.820 0.277 0.000 2.588 299 A HA 0.903 5.239 4.320 0.027 0.000 0.309 299 A C -2.125 175.407 177.584 -0.087 0.000 1.173 299 A CA -0.436 51.759 52.037 0.263 0.000 0.631 299 A CB 0.771 20.052 19.000 0.467 0.000 1.364 299 A HN 0.815 nan 8.150 nan 0.000 0.526 300 L N 0.002 121.210 121.223 -0.024 0.000 2.641 300 L HA 0.352 4.708 4.340 0.027 0.000 0.261 300 L C 0.491 177.304 176.870 -0.096 0.000 0.926 300 L CA -0.606 54.126 54.840 -0.180 0.000 0.917 300 L CB 1.781 43.686 42.059 -0.257 0.000 1.361 300 L HN 0.880 nan 8.230 nan 0.000 0.417 301 L N 2.309 123.454 121.223 -0.130 0.000 2.043 301 L HA -0.137 4.219 4.340 0.027 0.000 0.212 301 L C 1.906 178.701 176.870 -0.125 0.000 1.075 301 L CA 2.713 57.485 54.840 -0.114 0.000 0.752 301 L CB -0.188 41.813 42.059 -0.097 0.000 0.891 301 L HN 1.005 nan 8.230 nan 0.000 0.432 302 S N -1.678 113.944 115.700 -0.130 0.000 2.469 302 S HA -0.157 4.329 4.470 0.027 0.000 0.238 302 S C 1.744 176.275 174.600 -0.115 0.000 0.998 302 S CA 1.036 59.163 58.200 -0.121 0.000 0.957 302 S CB -1.115 62.003 63.200 -0.136 0.000 0.764 302 S HN 0.586 nan 8.310 nan 0.000 0.514 303 C N 2.559 121.801 119.300 -0.097 0.000 2.791 303 C HA 0.265 4.741 4.460 0.027 0.000 0.270 303 C C 2.740 177.682 174.990 -0.081 0.000 1.257 303 C CA 0.169 59.165 59.018 -0.037 0.000 1.699 303 C CB -1.562 26.205 27.740 0.045 0.000 1.904 303 C HN 0.839 nan 8.230 nan 0.000 0.603 304 T N -1.358 113.042 114.554 -0.256 0.000 2.962 304 T HA -0.096 4.271 4.350 0.027 0.000 0.270 304 T C 1.385 175.939 174.700 -0.243 0.000 1.088 304 T CA 1.745 63.515 62.100 -0.551 0.000 1.127 304 T CB -0.312 68.322 68.868 -0.390 0.000 0.883 304 T HN 0.470 nan 8.240 nan 0.000 0.493 305 S N 0.106 115.756 115.700 -0.083 0.000 2.577 305 S HA 0.139 4.625 4.470 0.027 0.000 0.219 305 S C 0.495 175.123 174.600 0.047 0.000 0.962 305 S CA -0.643 57.551 58.200 -0.010 0.000 0.921 305 S CB -0.420 62.756 63.200 -0.040 0.000 0.789 305 S HN 0.621 nan 8.310 nan 0.000 0.497 306 H N 3.337 122.411 119.070 0.006 0.000 2.897 306 H HA 0.038 4.608 4.556 0.023 0.000 0.347 306 H C 1.423 176.791 175.328 0.066 0.000 1.068 306 H CA 0.808 56.881 56.048 0.042 0.000 1.426 306 H CB 0.746 30.556 29.762 0.080 0.000 1.410 306 H HN 0.318 nan 8.280 nan 0.000 0.597 307 K N 2.679 123.094 120.400 0.025 0.000 2.280 307 K HA -0.114 4.222 4.320 0.027 0.000 0.202 307 K C 0.004 176.677 176.600 0.121 0.000 1.047 307 K CA 1.763 58.083 56.287 0.053 0.000 0.942 307 K CB 0.359 32.839 32.500 -0.034 0.000 0.739 307 K HN 0.405 nan 8.250 nan 0.000 0.457 308 D N -0.170 120.364 120.400 0.222 0.000 2.431 308 D HA -0.002 4.655 4.640 0.027 0.000 0.213 308 D C -0.666 175.618 176.300 -0.028 0.000 1.130 308 D CA -0.380 53.661 54.000 0.070 0.000 0.834 308 D CB -0.094 40.736 40.800 0.051 0.000 0.985 308 D HN 0.172 nan 8.370 nan 0.000 0.504 309 Y N 3.760 124.029 120.300 -0.053 0.000 2.802 309 Y HA -0.015 4.549 4.550 0.024 0.000 0.333 309 Y C -1.309 174.375 175.900 -0.360 0.000 1.244 309 Y CA -0.908 57.056 58.100 -0.227 0.000 1.558 309 Y CB 0.946 39.274 38.460 -0.220 0.000 1.233 309 Y HN -0.049 nan 8.280 nan 0.000 0.547 310 P HA -0.028 nan 4.420 nan 0.000 0.245 310 P C 0.068 176.948 177.300 -0.699 0.000 1.203 310 P CA 0.844 63.416 63.100 -0.880 0.000 0.792 310 P CB 0.193 31.311 31.700 -0.970 0.000 0.997 311 F N -1.093 118.409 119.950 -0.746 0.000 2.668 311 F HA 0.233 4.779 4.527 0.033 0.000 0.297 311 F C 2.004 177.814 175.800 0.017 0.000 1.124 311 F CA -0.500 57.336 58.000 -0.273 0.000 1.353 311 F CB -0.998 37.879 39.000 -0.205 0.000 0.992 311 F HN -0.015 nan 8.300 nan 0.000 0.524 312 H N -0.510 118.738 119.070 0.297 0.000 2.415 312 H HA 0.073 4.644 4.556 0.025 0.000 0.297 312 H C 0.952 176.375 175.328 0.159 0.000 1.048 312 H CA 0.566 56.770 56.048 0.260 0.000 1.365 312 H CB 0.151 30.039 29.762 0.210 0.000 1.421 312 H HN 0.114 nan 8.280 nan 0.000 0.533 313 E N 1.556 121.886 120.200 0.217 0.000 2.418 313 E HA -0.065 4.302 4.350 0.027 0.000 0.261 313 E C 1.366 178.070 176.600 0.173 0.000 1.070 313 E CA 0.023 56.499 56.400 0.127 0.000 0.931 313 E CB 0.977 30.675 29.700 -0.003 0.000 0.954 313 E HN 0.358 nan 8.360 nan 0.000 0.439 314 E N 0.835 121.146 120.200 0.185 0.000 2.097 314 E HA -0.151 4.215 4.350 0.027 0.000 0.196 314 E C 0.660 177.471 176.600 0.351 0.000 1.000 314 E CA 1.409 57.965 56.400 0.261 0.000 0.804 314 E CB 0.002 29.894 29.700 0.319 0.000 0.740 314 E HN 0.422 nan 8.360 nan 0.000 0.454 315 F N 0.000 120.034 119.950 0.140 0.000 2.286 315 F HA 0.000 4.545 4.527 0.030 0.000 0.279 315 F CA 0.000 58.082 58.000 0.136 0.000 1.383 315 F CB 0.000 39.026 39.000 0.043 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574