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 2zyl_1_A DATA FIRST_RESID 14 DATA SEQUENCE DAGALPTRYA RGWHCLGVAK DYLEGKPHGV EAFGTKLVVF ADSHGDLKVL DATA SEQUENCE DGYCRHMGGD LSEGTVKGDE VACPFHDWRW GGDGRCKLVP YARRTPRMAR DATA SEQUENCE TRSWTTDVRS GLLFVWHDHE GNPPDPAVRI PEIPEAASDE WTDWRWNRIL DATA SEQUENCE IEGSNCRDII DNVTDMAHFF YIHFGLPTYF KNVFEGHIAS QYLHNVGRPD DATA SEQUENCE VDDLGTSYGE AHLDSEASYF GPSFMINWLH NRYGNYKSES ILINCHYPVT DATA SEQUENCE QNSFVLQWGV IVEKPKGMSX XMTDKLSRVF TEGVSKGFLQ DVEIWKHKTR DATA SEQUENCE IDNPLLVEED GAVYQLRRWY EQFYVDVADI KPEMVERFEI EVDTKRANEF DATA SEQUENCE WNAEVEKNLK S 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.293 176.300 -0.012 0.000 2.045 14 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 14 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 15 A N 0.176 122.988 122.820 -0.014 0.000 2.343 15 A HA 0.630 4.951 4.320 0.002 0.000 0.305 15 A C 0.537 178.106 177.584 -0.025 0.000 1.308 15 A CA 0.771 52.797 52.037 -0.018 0.000 0.949 15 A CB -0.277 18.713 19.000 -0.018 0.000 1.148 15 A HN 1.099 nan 8.150 nan 0.000 0.545 16 G N 1.395 110.179 108.800 -0.027 0.000 3.445 16 G HA2 0.428 4.389 3.960 0.002 0.000 0.686 16 G HA3 0.428 4.389 3.960 0.002 0.000 0.686 16 G C -0.073 174.802 174.900 -0.042 0.000 1.113 16 G CA -0.293 44.784 45.100 -0.038 0.000 0.974 16 G HN 2.090 nan 8.290 nan 0.000 0.492 17 A N 3.436 126.229 122.820 -0.045 0.000 2.524 17 A HA 0.577 4.898 4.320 0.002 0.000 0.250 17 A C 1.204 178.748 177.584 -0.066 0.000 1.078 17 A CA 0.074 52.082 52.037 -0.049 0.000 0.761 17 A CB 0.170 19.142 19.000 -0.046 0.000 1.012 17 A HN 1.401 nan 8.150 nan 0.000 0.500 18 L N 3.616 124.804 121.223 -0.059 0.000 2.514 18 L HA 0.089 4.429 4.340 0.002 0.000 0.280 18 L C -1.648 175.164 176.870 -0.097 0.000 1.223 18 L CA -1.161 53.636 54.840 -0.071 0.000 0.864 18 L CB -0.114 41.915 42.059 -0.051 0.000 1.118 18 L HN 0.528 nan 8.230 nan 0.000 0.494 19 P HA -0.012 nan 4.420 nan 0.000 0.266 19 P C 0.496 177.726 177.300 -0.117 0.000 1.193 19 P CA -0.034 62.982 63.100 -0.141 0.000 0.770 19 P CB 0.459 32.078 31.700 -0.136 0.000 0.836 20 T N -0.898 113.595 114.554 -0.101 0.000 3.081 20 T HA 0.230 4.581 4.350 0.002 0.000 0.250 20 T C 0.680 175.281 174.700 -0.166 0.000 1.100 20 T CA 0.143 62.174 62.100 -0.115 0.000 1.038 20 T CB 0.153 68.969 68.868 -0.086 0.000 0.962 20 T HN 0.242 nan 8.240 nan 0.000 0.516 21 R N -0.802 119.593 120.500 -0.174 0.000 2.888 21 R HA 0.640 4.981 4.340 0.002 0.000 0.264 21 R C -1.479 174.697 176.300 -0.207 0.000 1.045 21 R CA -0.937 55.051 56.100 -0.186 0.000 0.962 21 R CB 1.385 31.570 30.300 -0.193 0.000 1.210 21 R HN 0.183 nan 8.270 nan 0.000 0.479 22 Y N 0.072 120.458 120.300 0.144 0.000 2.403 22 Y HA 0.510 5.061 4.550 0.001 0.000 0.323 22 Y C 0.639 176.442 175.900 -0.161 0.000 1.226 22 Y CA -0.767 57.359 58.100 0.044 0.000 1.235 22 Y CB 1.199 39.616 38.460 -0.073 0.000 1.248 22 Y HN 0.602 nan 8.280 nan 0.000 0.489 23 A N 2.633 125.320 122.820 -0.223 0.000 2.483 23 A HA 0.163 4.484 4.320 0.002 0.000 0.238 23 A C 0.322 177.818 177.584 -0.147 0.000 1.070 23 A CA -0.493 51.159 52.037 -0.642 0.000 0.770 23 A CB 0.088 18.792 19.000 -0.493 0.000 1.008 23 A HN 0.788 nan 8.150 nan 0.000 0.497 24 R N 1.576 121.935 120.500 -0.236 0.000 2.296 24 R HA 0.462 4.803 4.340 0.002 0.000 0.323 24 R C 0.268 176.344 176.300 -0.374 0.000 1.067 24 R CA 1.057 56.985 56.100 -0.287 0.000 0.946 24 R CB -0.148 30.041 30.300 -0.186 0.000 0.991 24 R HN 1.183 nan 8.270 nan 0.000 0.448 25 G N 3.635 112.019 108.800 -0.693 0.000 2.323 25 G HA2 0.072 4.033 3.960 0.002 0.000 0.291 25 G HA3 0.072 4.033 3.960 0.002 0.000 0.291 25 G C -1.943 172.673 174.900 -0.473 0.000 1.278 25 G CA -0.986 43.718 45.100 -0.662 0.000 0.860 25 G HN 0.540 nan 8.290 nan 0.000 0.504 26 W N 0.612 121.945 121.300 0.056 0.000 2.287 26 W HA 0.648 5.309 4.660 0.001 0.000 0.313 26 W C 0.003 176.588 176.519 0.110 0.000 1.267 26 W CA 0.159 57.650 57.345 0.242 0.000 1.201 26 W CB 1.029 30.599 29.460 0.185 0.000 1.196 26 W HN 0.462 nan 8.180 nan 0.000 0.536 27 H N 1.710 121.123 119.070 0.572 0.000 2.600 27 H HA 0.321 4.878 4.556 0.002 0.000 0.357 27 H C -0.535 175.002 175.328 0.348 0.000 1.106 27 H CA -1.128 55.192 56.048 0.453 0.000 1.193 27 H CB 1.342 31.367 29.762 0.439 0.000 1.594 27 H HN 0.436 nan 8.280 nan 0.000 0.526 28 C N 4.014 123.515 119.300 0.336 0.000 2.388 28 C HA 0.288 4.749 4.460 0.002 0.000 0.362 28 C C 0.866 175.874 174.990 0.030 0.000 1.266 28 C CA -0.272 58.674 59.018 -0.120 0.000 2.028 28 C CB -0.892 26.750 27.740 -0.163 0.000 2.440 28 C HN 0.807 nan 8.230 nan 0.000 0.547 29 L N 4.651 125.750 121.223 -0.206 0.000 2.638 29 L HA 0.489 4.830 4.340 0.002 0.000 0.232 29 L C 1.273 178.173 176.870 0.050 0.000 1.099 29 L CA 1.519 56.277 54.840 -0.138 0.000 0.883 29 L CB -0.416 41.391 42.059 -0.420 0.000 1.136 29 L HN 1.177 nan 8.230 nan 0.000 0.492 30 G N -1.511 107.176 108.800 -0.189 0.000 2.278 30 G HA2 0.009 3.970 3.960 0.002 0.000 0.265 30 G HA3 0.009 3.970 3.960 0.002 0.000 0.265 30 G C -1.374 173.009 174.900 -0.862 0.000 1.329 30 G CA -0.516 44.264 45.100 -0.533 0.000 1.017 30 G HN -0.280 nan 8.290 nan 0.000 0.472 31 V N 2.226 121.531 119.914 -1.016 0.000 2.446 31 V HA 0.422 4.543 4.120 0.002 0.000 0.276 31 V C 1.973 177.903 176.094 -0.273 0.000 1.030 31 V CA 1.068 62.959 62.300 -0.681 0.000 1.033 31 V CB 0.408 31.883 31.823 -0.580 0.000 0.993 31 V HN 1.804 nan 8.190 nan 0.000 0.477 32 A N 5.722 128.430 122.820 -0.186 0.000 1.927 32 A HA -0.244 4.077 4.320 0.002 0.000 0.220 32 A C 2.187 179.766 177.584 -0.008 0.000 1.185 32 A CA 2.250 54.260 52.037 -0.045 0.000 0.639 32 A CB -0.445 18.517 19.000 -0.064 0.000 0.820 32 A HN 0.880 nan 8.150 nan 0.000 0.451 33 K N -0.624 119.744 120.400 -0.053 0.000 2.360 33 K HA -0.195 4.126 4.320 0.002 0.000 0.201 33 K C 0.293 176.823 176.600 -0.116 0.000 1.046 33 K CA 1.732 57.988 56.287 -0.052 0.000 0.945 33 K CB -0.328 32.156 32.500 -0.027 0.000 0.750 33 K HN 0.384 nan 8.250 nan 0.000 0.464 34 D N -0.169 120.092 120.400 -0.231 0.000 2.347 34 D HA -0.057 4.584 4.640 0.002 0.000 0.213 34 D C 0.380 176.249 176.300 -0.718 0.000 0.985 34 D CA 0.640 54.387 54.000 -0.422 0.000 0.879 34 D CB -0.004 40.487 40.800 -0.514 0.000 0.919 34 D HN 0.306 nan 8.370 nan 0.000 0.526 35 Y N -0.081 119.998 120.300 -0.368 0.000 2.571 35 Y HA 0.322 4.873 4.550 0.002 0.000 0.275 35 Y C 1.048 176.896 175.900 -0.087 0.000 1.179 35 Y CA 0.029 57.831 58.100 -0.498 0.000 1.242 35 Y CB 0.426 38.708 38.460 -0.297 0.000 1.126 35 Y HN -0.155 nan 8.280 nan 0.000 0.524 36 L N 1.317 122.590 121.223 0.084 0.000 3.186 36 L HA 0.254 4.595 4.340 0.002 0.000 0.292 36 L C -0.318 176.640 176.870 0.147 0.000 1.303 36 L CA 0.171 55.096 54.840 0.141 0.000 0.940 36 L CB 0.241 42.341 42.059 0.067 0.000 1.358 36 L HN 0.262 nan 8.230 nan 0.000 0.581 37 E N -0.972 119.367 120.200 0.231 0.000 4.052 37 E HA 0.284 4.635 4.350 0.002 0.000 0.219 37 E C 0.487 177.141 176.600 0.090 0.000 1.166 37 E CA -0.388 56.091 56.400 0.133 0.000 1.338 37 E CB 0.927 30.689 29.700 0.103 0.000 1.212 37 E HN 0.204 nan 8.360 nan 0.000 0.432 38 G N 2.412 111.254 108.800 0.071 0.000 4.403 38 G HA2 0.213 4.174 3.960 0.002 0.000 0.297 38 G HA3 0.213 4.174 3.960 0.002 0.000 0.297 38 G C -0.304 174.637 174.900 0.067 0.000 1.325 38 G CA -0.559 44.597 45.100 0.094 0.000 1.378 38 G HN 0.194 nan 8.290 nan 0.000 0.595 39 K N 0.186 120.600 120.400 0.023 0.000 2.306 39 K HA 0.767 5.088 4.320 0.002 0.000 0.236 39 K C -3.014 173.481 176.600 -0.175 0.000 1.013 39 K CA -2.247 53.987 56.287 -0.088 0.000 0.857 39 K CB 1.952 34.358 32.500 -0.157 0.000 1.214 39 K HN -0.083 nan 8.250 nan 0.000 0.449 40 P HA 0.183 nan 4.420 nan 0.000 0.279 40 P C -1.153 175.901 177.300 -0.410 0.000 1.252 40 P CA -0.299 62.733 63.100 -0.114 0.000 0.811 40 P CB 0.544 32.230 31.700 -0.024 0.000 1.035 41 H N -0.450 118.703 119.070 0.138 0.000 2.495 41 H HA 0.400 4.957 4.556 0.002 0.000 0.348 41 H C 0.484 175.852 175.328 0.067 0.000 1.113 41 H CA -0.713 55.401 56.048 0.110 0.000 1.195 41 H CB 1.760 31.641 29.762 0.198 0.000 1.521 41 H HN 0.522 nan 8.280 nan 0.000 0.509 42 G N 1.553 110.414 108.800 0.102 0.000 2.349 42 G HA2 0.370 4.331 3.960 0.002 0.000 0.281 42 G HA3 0.370 4.331 3.960 0.002 0.000 0.281 42 G C -0.268 174.659 174.900 0.044 0.000 1.182 42 G CA -0.340 44.773 45.100 0.022 0.000 0.899 42 G HN 0.413 nan 8.290 nan 0.000 0.455 43 V N 2.462 122.365 119.914 -0.019 0.000 2.531 43 V HA 0.530 4.651 4.120 0.002 0.000 0.301 43 V C -0.288 175.752 176.094 -0.089 0.000 1.034 43 V CA -1.013 61.266 62.300 -0.035 0.000 0.865 43 V CB 1.616 33.403 31.823 -0.059 0.000 0.995 43 V HN 0.756 nan 8.190 nan 0.000 0.424 44 E N 5.408 125.595 120.200 -0.022 0.000 2.259 44 E HA 0.681 5.032 4.350 0.002 0.000 0.281 44 E C -0.115 176.460 176.600 -0.042 0.000 1.037 44 E CA -0.089 56.293 56.400 -0.030 0.000 0.854 44 E CB 1.755 31.463 29.700 0.013 0.000 1.051 44 E HN 1.123 nan 8.360 nan 0.000 0.409 45 A N 2.254 124.973 122.820 -0.169 0.000 2.594 45 A HA 0.452 4.772 4.320 0.002 0.000 0.296 45 A C -0.863 176.467 177.584 -0.424 0.000 1.056 45 A CA -0.923 50.876 52.037 -0.396 0.000 0.693 45 A CB 0.363 18.976 19.000 -0.645 0.000 1.278 45 A HN 0.538 nan 8.150 nan 0.000 0.408 46 F N 0.293 119.920 119.950 -0.539 0.000 3.091 46 F HA -0.165 4.363 4.527 0.001 0.000 0.288 46 F C 1.720 177.201 175.800 -0.532 0.000 0.907 46 F CA 1.736 59.153 58.000 -0.972 0.000 1.028 46 F CB -1.498 37.193 39.000 -0.515 0.000 1.022 46 F HN 2.337 nan 8.300 nan 0.000 0.665 47 G N -0.952 107.719 108.800 -0.214 0.000 2.186 47 G HA2 -0.247 3.714 3.960 0.002 0.000 0.266 47 G HA3 -0.247 3.714 3.960 0.002 0.000 0.266 47 G C 0.365 175.345 174.900 0.133 0.000 0.982 47 G CA 1.026 46.196 45.100 0.115 0.000 0.670 47 G HN 0.985 nan 8.290 nan 0.000 0.533 48 T N -2.420 112.191 114.554 0.095 0.000 2.676 48 T HA 0.712 5.063 4.350 0.002 0.000 0.269 48 T C -0.345 174.381 174.700 0.043 0.000 0.952 48 T CA -0.470 61.701 62.100 0.118 0.000 1.040 48 T CB 2.312 71.284 68.868 0.173 0.000 1.352 48 T HN 0.367 nan 8.240 nan 0.000 0.554 49 K N 0.155 120.587 120.400 0.053 0.000 2.221 49 K HA 0.661 4.982 4.320 0.002 0.000 0.258 49 K C -1.774 174.719 176.600 -0.178 0.000 0.944 49 K CA -0.787 55.457 56.287 -0.071 0.000 0.823 49 K CB 0.899 33.331 32.500 -0.113 0.000 1.113 49 K HN 0.307 nan 8.250 nan 0.000 0.431 50 L N 3.385 124.469 121.223 -0.231 0.000 2.342 50 L HA 0.499 4.840 4.340 0.002 0.000 0.271 50 L C -1.068 175.684 176.870 -0.198 0.000 1.008 50 L CA -0.774 53.891 54.840 -0.292 0.000 0.818 50 L CB 1.898 43.686 42.059 -0.450 0.000 1.296 50 L HN 0.427 nan 8.230 nan 0.000 0.427 51 V N 4.016 123.848 119.914 -0.136 0.000 2.459 51 V HA 0.692 4.813 4.120 0.002 0.000 0.295 51 V C -0.966 175.177 176.094 0.081 0.000 1.029 51 V CA -0.466 61.830 62.300 -0.008 0.000 0.874 51 V CB 2.037 33.868 31.823 0.014 0.000 0.985 51 V HN 0.458 nan 8.190 nan 0.000 0.438 52 V N 8.145 128.143 119.914 0.140 0.000 2.459 52 V HA 0.713 4.834 4.120 0.002 0.000 0.295 52 V C -0.486 175.813 176.094 0.343 0.000 1.029 52 V CA -0.472 61.901 62.300 0.122 0.000 0.874 52 V CB 1.259 33.082 31.823 0.000 0.000 0.985 52 V HN 0.899 nan 8.190 nan 0.000 0.438 53 F N 2.235 122.247 119.950 0.104 0.000 2.678 53 F HA 0.926 5.454 4.527 0.002 0.000 0.308 53 F C -0.464 175.404 175.800 0.113 0.000 1.118 53 F CA -1.250 56.830 58.000 0.134 0.000 0.959 53 F CB 1.183 40.237 39.000 0.089 0.000 1.305 53 F HN 0.611 nan 8.300 nan 0.000 0.443 54 A N 2.004 124.939 122.820 0.192 0.000 2.305 54 A HA 0.572 4.893 4.320 0.002 0.000 0.322 54 A C -0.352 177.359 177.584 0.211 0.000 1.187 54 A CA -0.578 51.511 52.037 0.087 0.000 0.825 54 A CB 0.365 19.428 19.000 0.104 0.000 1.164 54 A HN 0.832 nan 8.150 nan 0.000 0.498 55 D N 0.802 121.284 120.400 0.136 0.000 2.404 55 D HA -0.089 4.552 4.640 0.002 0.000 0.229 55 D C 1.752 178.135 176.300 0.138 0.000 1.292 55 D CA 1.338 55.449 54.000 0.184 0.000 0.887 55 D CB 0.550 41.462 40.800 0.185 0.000 1.246 55 D HN 0.623 nan 8.370 nan 0.000 0.524 56 S N 0.125 115.874 115.700 0.081 0.000 2.461 56 S HA -0.129 4.342 4.470 0.002 0.000 0.228 56 S C 1.263 175.770 174.600 -0.155 0.000 1.005 56 S CA 0.695 58.863 58.200 -0.053 0.000 0.942 56 S CB -0.341 62.783 63.200 -0.126 0.000 0.776 56 S HN 0.503 nan 8.310 nan 0.000 0.514 57 H N 1.425 120.523 119.070 0.046 0.000 2.553 57 H HA 0.392 4.949 4.556 0.002 0.000 0.269 57 H C 1.786 177.131 175.328 0.028 0.000 1.011 57 H CA 0.216 56.284 56.048 0.032 0.000 1.150 57 H CB -0.612 29.165 29.762 0.025 0.000 1.339 57 H HN 0.555 nan 8.280 nan 0.000 0.604 58 G N 0.562 109.432 108.800 0.116 0.000 2.175 58 G HA2 -0.314 3.647 3.960 0.002 0.000 0.265 58 G HA3 -0.314 3.647 3.960 0.002 0.000 0.265 58 G C -0.415 174.526 174.900 0.068 0.000 0.979 58 G CA 0.426 45.577 45.100 0.085 0.000 0.663 58 G HN 0.392 nan 8.290 nan 0.000 0.533 59 D N 0.183 120.628 120.400 0.076 0.000 2.304 59 D HA 0.456 5.097 4.640 0.002 0.000 0.250 59 D C 0.455 176.729 176.300 -0.043 0.000 1.107 59 D CA -0.312 53.699 54.000 0.019 0.000 0.885 59 D CB 1.429 42.238 40.800 0.014 0.000 1.192 59 D HN -0.010 nan 8.370 nan 0.000 0.436 60 L N 2.986 124.164 121.223 -0.076 0.000 2.312 60 L HA 0.307 4.648 4.340 0.002 0.000 0.281 60 L C 0.244 176.982 176.870 -0.220 0.000 1.070 60 L CA -0.157 54.595 54.840 -0.147 0.000 0.805 60 L CB 0.632 42.626 42.059 -0.108 0.000 1.174 60 L HN 0.159 nan 8.230 nan 0.000 0.434 61 K N 2.890 123.042 120.400 -0.413 0.000 2.443 61 K HA 0.770 5.091 4.320 0.002 0.000 0.251 61 K C -1.402 175.004 176.600 -0.323 0.000 0.972 61 K CA -0.710 55.320 56.287 -0.428 0.000 0.833 61 K CB 2.672 34.670 32.500 -0.836 0.000 1.317 61 K HN 0.230 nan 8.250 nan 0.000 0.441 62 V N 2.156 122.016 119.914 -0.091 0.000 2.760 62 V HA 0.471 4.592 4.120 0.002 0.000 0.309 62 V C -1.184 174.998 176.094 0.147 0.000 1.077 62 V CA -0.909 61.379 62.300 -0.021 0.000 0.910 62 V CB 2.116 33.893 31.823 -0.077 0.000 1.008 62 V HN 0.476 nan 8.190 nan 0.000 0.424 63 L N 1.859 123.162 121.223 0.133 0.000 2.350 63 L HA 0.644 4.985 4.340 0.002 0.000 0.260 63 L C -0.290 176.645 176.870 0.108 0.000 1.015 63 L CA -0.647 54.336 54.840 0.238 0.000 0.821 63 L CB 1.793 43.988 42.059 0.226 0.000 1.370 63 L HN 0.568 nan 8.230 nan 0.000 0.416 64 D N 0.815 121.374 120.400 0.265 0.000 2.629 64 D HA 0.126 4.767 4.640 0.002 0.000 0.228 64 D C 1.049 177.309 176.300 -0.067 0.000 1.127 64 D CA 0.922 54.994 54.000 0.121 0.000 0.855 64 D CB 0.990 41.881 40.800 0.151 0.000 1.180 64 D HN 0.761 nan 8.370 nan 0.000 0.484 65 G N 1.652 110.342 108.800 -0.183 0.000 2.464 65 G HA2 -0.143 3.818 3.960 0.002 0.000 0.217 65 G HA3 -0.143 3.818 3.960 0.002 0.000 0.217 65 G C 0.075 174.671 174.900 -0.507 0.000 1.138 65 G CA 0.214 45.093 45.100 -0.369 0.000 0.793 65 G HN 0.401 nan 8.290 nan 0.000 0.539 66 Y N 0.164 120.425 120.300 -0.065 0.000 2.383 66 Y HA 0.380 4.931 4.550 0.002 0.000 0.344 66 Y C 0.832 176.647 175.900 -0.142 0.000 0.986 66 Y CA -1.852 56.204 58.100 -0.073 0.000 1.175 66 Y CB 0.499 38.934 38.460 -0.042 0.000 1.152 66 Y HN -0.055 nan 8.280 nan 0.000 0.511 67 C N 5.882 125.193 119.300 0.018 0.000 2.517 67 C HA -0.009 4.452 4.460 0.002 0.000 0.403 67 C C 1.809 176.773 174.990 -0.043 0.000 1.467 67 C CA -0.485 58.482 59.018 -0.085 0.000 1.542 67 C CB -0.271 27.533 27.740 0.106 0.000 2.482 67 C HN 0.829 nan 8.230 nan 0.000 0.610 68 R N 2.851 123.250 120.500 -0.168 0.000 2.355 68 R HA -0.088 4.253 4.340 0.002 0.000 0.219 68 R C 1.904 178.260 176.300 0.094 0.000 1.107 68 R CA 1.042 57.132 56.100 -0.016 0.000 1.021 68 R CB -0.965 29.327 30.300 -0.014 0.000 0.852 68 R HN 0.921 nan 8.270 nan 0.000 0.475 69 H N -0.916 118.097 119.070 -0.095 0.000 2.266 69 H HA 0.080 4.637 4.556 0.001 0.000 0.309 69 H C 0.435 175.660 175.328 -0.171 0.000 1.054 69 H CA 0.960 56.786 56.048 -0.369 0.000 1.328 69 H CB 0.446 29.500 29.762 -1.180 0.000 1.407 69 H HN -0.045 nan 8.280 nan 0.000 0.508 70 M N -0.365 119.018 119.600 -0.362 0.000 2.821 70 M HA 0.194 4.675 4.480 0.002 0.000 0.432 70 M C 0.753 177.081 176.300 0.047 0.000 1.291 70 M CA 0.710 55.876 55.300 -0.224 0.000 0.838 70 M CB 1.400 33.798 32.600 -0.337 0.000 1.505 70 M HN 0.689 nan 8.290 nan 0.000 0.523 71 G N 0.427 109.274 108.800 0.079 0.000 2.175 71 G HA2 -0.173 3.788 3.960 0.002 0.000 0.244 71 G HA3 -0.173 3.788 3.960 0.002 0.000 0.244 71 G C 0.524 175.554 174.900 0.216 0.000 0.982 71 G CA -0.146 45.023 45.100 0.115 0.000 0.641 71 G HN 0.700 nan 8.290 nan 0.000 0.527 72 G N -0.093 108.861 108.800 0.257 0.000 2.474 72 G HA2 0.351 4.312 3.960 0.002 0.000 0.233 72 G HA3 0.351 4.312 3.960 0.002 0.000 0.233 72 G C -0.137 174.875 174.900 0.187 0.000 1.278 72 G CA 0.618 45.838 45.100 0.199 0.000 0.861 72 G HN 0.333 nan 8.290 nan 0.000 0.567 73 D N 1.837 122.299 120.400 0.103 0.000 2.365 73 D HA 0.119 4.760 4.640 0.002 0.000 0.237 73 D C 1.685 177.940 176.300 -0.075 0.000 1.190 73 D CA -0.380 53.595 54.000 -0.042 0.000 0.867 73 D CB 0.805 41.595 40.800 -0.015 0.000 1.050 73 D HN 0.196 nan 8.370 nan 0.000 0.491 74 L N 2.817 123.970 121.223 -0.117 0.000 2.131 74 L HA -0.194 4.147 4.340 0.002 0.000 0.210 74 L C 2.431 179.255 176.870 -0.078 0.000 1.092 74 L CA 1.212 56.011 54.840 -0.069 0.000 0.759 74 L CB -0.511 41.492 42.059 -0.093 0.000 0.903 74 L HN 0.425 nan 8.230 nan 0.000 0.435 75 S N -0.791 114.843 115.700 -0.109 0.000 2.469 75 S HA -0.156 4.315 4.470 0.002 0.000 0.238 75 S C 1.527 176.083 174.600 -0.074 0.000 0.998 75 S CA 0.917 59.068 58.200 -0.081 0.000 0.957 75 S CB -0.226 62.922 63.200 -0.086 0.000 0.764 75 S HN 0.402 nan 8.310 nan 0.000 0.514 76 E N 1.269 121.430 120.200 -0.064 0.000 2.465 76 E HA 0.289 4.640 4.350 0.002 0.000 0.191 76 E C 1.037 177.616 176.600 -0.035 0.000 1.053 76 E CA 0.322 56.693 56.400 -0.048 0.000 0.869 76 E CB 0.292 29.967 29.700 -0.042 0.000 0.977 76 E HN 0.656 nan 8.360 nan 0.000 0.483 77 G N 0.372 109.151 108.800 -0.035 0.000 2.849 77 G HA2 0.381 4.342 3.960 0.002 0.000 0.174 77 G HA3 0.381 4.342 3.960 0.002 0.000 0.174 77 G C -0.216 174.663 174.900 -0.035 0.000 1.370 77 G CA 0.176 45.266 45.100 -0.015 0.000 1.040 77 G HN 0.141 nan 8.290 nan 0.000 0.582 78 T N -2.673 111.861 114.554 -0.033 0.000 2.896 78 T HA 0.530 4.881 4.350 0.002 0.000 0.297 78 T C -1.119 173.542 174.700 -0.066 0.000 1.108 78 T CA -0.546 61.530 62.100 -0.038 0.000 1.004 78 T CB 1.683 70.544 68.868 -0.012 0.000 1.159 78 T HN 0.478 nan 8.240 nan 0.000 0.499 79 V N 3.455 123.341 119.914 -0.045 0.000 2.406 79 V HA 0.472 4.593 4.120 0.002 0.000 0.272 79 V C 0.151 176.244 176.094 -0.002 0.000 1.043 79 V CA -0.442 61.835 62.300 -0.037 0.000 0.915 79 V CB 0.959 32.820 31.823 0.064 0.000 0.988 79 V HN 0.825 nan 8.190 nan 0.000 0.466 80 K N 4.169 124.564 120.400 -0.007 0.000 2.521 80 K HA 0.581 4.901 4.320 0.002 0.000 0.248 80 K C 0.784 177.396 176.600 0.020 0.000 0.978 80 K CA 0.202 56.493 56.287 0.006 0.000 0.947 80 K CB 1.529 34.029 32.500 -0.001 0.000 1.165 80 K HN 0.950 nan 8.250 nan 0.000 0.445 81 G N 3.044 111.861 108.800 0.028 0.000 2.565 81 G HA2 -0.332 3.629 3.960 0.002 0.000 0.295 81 G HA3 -0.332 3.629 3.960 0.002 0.000 0.295 81 G C 0.235 175.186 174.900 0.085 0.000 1.165 81 G CA 0.386 45.507 45.100 0.036 0.000 0.977 81 G HN 0.639 nan 8.290 nan 0.000 0.546 82 D N 2.408 122.874 120.400 0.109 0.000 2.349 82 D HA 0.354 4.995 4.640 0.002 0.000 0.214 82 D C 0.731 177.205 176.300 0.291 0.000 1.063 82 D CA 0.742 54.862 54.000 0.199 0.000 0.847 82 D CB 0.556 41.465 40.800 0.180 0.000 0.933 82 D HN 0.500 nan 8.370 nan 0.000 0.513 83 E N -0.329 119.966 120.200 0.159 0.000 2.277 83 E HA 0.386 4.736 4.350 0.002 0.000 0.266 83 E C -0.965 175.509 176.600 -0.211 0.000 0.901 83 E CA -0.837 55.598 56.400 0.058 0.000 0.782 83 E CB 3.104 32.820 29.700 0.027 0.000 1.228 83 E HN -0.230 nan 8.360 nan 0.000 0.424 84 V N 1.473 121.050 119.914 -0.562 0.000 2.509 84 V HA 0.689 4.810 4.120 0.002 0.000 0.284 84 V C -0.716 175.318 176.094 -0.101 0.000 1.047 84 V CA -0.380 61.598 62.300 -0.537 0.000 0.952 84 V CB 0.953 32.225 31.823 -0.918 0.000 0.988 84 V HN 0.767 nan 8.190 nan 0.000 0.469 85 A N 6.261 129.059 122.820 -0.037 0.000 2.274 85 A HA 0.494 4.814 4.320 0.002 0.000 0.309 85 A C 0.162 177.824 177.584 0.129 0.000 1.226 85 A CA -0.276 51.806 52.037 0.076 0.000 0.853 85 A CB 0.477 19.508 19.000 0.052 0.000 1.146 85 A HN 1.263 nan 8.150 nan 0.000 0.518 86 C N 5.707 125.156 119.300 0.249 0.000 2.653 86 C HA 0.335 4.796 4.460 0.002 0.000 0.421 86 C C -0.390 174.712 174.990 0.186 0.000 1.334 86 C CA -1.015 58.148 59.018 0.241 0.000 1.885 86 C CB 0.149 28.105 27.740 0.361 0.000 2.645 86 C HN 0.761 nan 8.230 nan 0.000 0.601 87 P HA -0.121 nan 4.420 nan 0.000 0.228 87 P C 1.232 178.621 177.300 0.148 0.000 1.151 87 P CA 1.312 64.469 63.100 0.094 0.000 0.770 87 P CB -0.082 31.635 31.700 0.028 0.000 0.786 88 F N 0.821 120.738 119.950 -0.055 0.000 2.243 88 F HA 0.051 4.579 4.527 0.001 0.000 0.287 88 F C 1.289 176.863 175.800 -0.377 0.000 1.067 88 F CA 1.146 58.981 58.000 -0.276 0.000 1.304 88 F CB -0.532 38.272 39.000 -0.328 0.000 1.087 88 F HN -0.013 nan 8.300 nan 0.000 0.513 89 H N -1.588 117.647 119.070 0.276 0.000 3.182 89 H HA 0.222 4.779 4.556 0.001 0.000 0.254 89 H C -0.158 175.436 175.328 0.443 0.000 1.197 89 H CA 0.314 56.519 56.048 0.262 0.000 1.061 89 H CB 0.416 30.315 29.762 0.228 0.000 1.722 89 H HN 0.003 nan 8.280 nan 0.000 0.662 90 D N -0.768 119.878 120.400 0.409 0.000 3.079 90 D HA -0.172 4.469 4.640 0.002 0.000 0.214 90 D C -0.524 175.990 176.300 0.358 0.000 1.145 90 D CA 0.410 54.607 54.000 0.329 0.000 0.958 90 D CB -0.866 40.091 40.800 0.262 0.000 1.117 90 D HN 0.306 nan 8.370 nan 0.000 0.416 91 W N 0.800 122.152 121.300 0.087 0.000 2.160 91 W HA 0.329 4.990 4.660 0.001 0.000 0.352 91 W C 1.170 177.544 176.519 -0.241 0.000 1.288 91 W CA 0.155 57.414 57.345 -0.144 0.000 1.279 91 W CB 0.284 29.657 29.460 -0.143 0.000 1.181 91 W HN -0.125 nan 8.180 nan 0.000 0.593 92 R N 1.102 121.409 120.500 -0.323 0.000 2.513 92 R HA 0.289 4.630 4.340 0.002 0.000 0.301 92 R C -1.611 174.433 176.300 -0.426 0.000 0.968 92 R CA -0.985 54.969 56.100 -0.244 0.000 0.872 92 R CB 0.782 30.981 30.300 -0.167 0.000 1.177 92 R HN 0.523 nan 8.270 nan 0.000 0.444 93 W N 1.034 122.364 121.300 0.049 0.000 2.538 93 W HA 0.535 5.196 4.660 0.001 0.000 0.322 93 W C 0.781 177.377 176.519 0.127 0.000 1.028 93 W CA -0.838 56.562 57.345 0.092 0.000 1.228 93 W CB 2.017 31.540 29.460 0.105 0.000 1.356 93 W HN 0.698 nan 8.180 nan 0.000 0.452 94 G N 0.613 109.626 108.800 0.355 0.000 2.572 94 G HA2 0.385 4.345 3.960 0.002 0.000 0.261 94 G HA3 0.385 4.345 3.960 0.002 0.000 0.261 94 G C 0.943 176.111 174.900 0.447 0.000 1.197 94 G CA -0.270 45.040 45.100 0.350 0.000 0.870 94 G HN 0.762 nan 8.290 nan 0.000 0.548 95 G N -0.312 108.715 108.800 0.379 0.000 2.509 95 G HA2 -0.123 3.838 3.960 0.002 0.000 0.218 95 G HA3 -0.123 3.838 3.960 0.002 0.000 0.218 95 G C 1.048 176.049 174.900 0.169 0.000 1.124 95 G CA 1.258 46.488 45.100 0.217 0.000 0.776 95 G HN 0.668 nan 8.290 nan 0.000 0.547 96 D N -0.934 119.571 120.400 0.174 0.000 2.328 96 D HA 0.212 4.853 4.640 0.002 0.000 0.221 96 D C 1.695 178.101 176.300 0.177 0.000 1.072 96 D CA 0.481 54.565 54.000 0.140 0.000 0.850 96 D CB -0.425 40.436 40.800 0.102 0.000 0.922 96 D HN 0.399 nan 8.370 nan 0.000 0.516 97 G N 0.550 109.506 108.800 0.260 0.000 2.199 97 G HA2 -0.326 3.635 3.960 0.002 0.000 0.254 97 G HA3 -0.326 3.635 3.960 0.002 0.000 0.254 97 G C 0.296 175.443 174.900 0.411 0.000 0.982 97 G CA -0.132 45.152 45.100 0.307 0.000 0.632 97 G HN 0.449 nan 8.290 nan 0.000 0.529 98 R N -0.006 120.677 120.500 0.305 0.000 2.489 98 R HA 0.376 4.717 4.340 0.002 0.000 0.287 98 R C 0.781 177.206 176.300 0.207 0.000 1.053 98 R CA 0.164 56.406 56.100 0.236 0.000 1.036 98 R CB 0.729 31.099 30.300 0.116 0.000 0.966 98 R HN 0.334 nan 8.270 nan 0.000 0.432 99 C N 4.763 124.088 119.300 0.042 0.000 2.663 99 C HA 0.078 4.539 4.460 0.002 0.000 0.398 99 C C 1.320 176.111 174.990 -0.331 0.000 1.356 99 C CA -0.224 58.477 59.018 -0.528 0.000 1.629 99 C CB -0.505 26.888 27.740 -0.578 0.000 2.402 99 C HN 0.767 nan 8.230 nan 0.000 0.598 100 K N 3.339 123.544 120.400 -0.326 0.000 2.242 100 K HA 0.226 4.547 4.320 0.002 0.000 0.200 100 K C -0.093 176.346 176.600 -0.268 0.000 1.050 100 K CA 0.519 56.682 56.287 -0.207 0.000 0.981 100 K CB 0.077 32.509 32.500 -0.113 0.000 0.795 100 K HN 0.686 nan 8.250 nan 0.000 0.477 101 L N -0.553 120.444 121.223 -0.376 0.000 2.592 101 L HA 0.272 4.613 4.340 0.002 0.000 0.258 101 L C -1.687 174.828 176.870 -0.591 0.000 0.926 101 L CA -0.752 53.846 54.840 -0.403 0.000 0.885 101 L CB 2.198 44.097 42.059 -0.266 0.000 1.380 101 L HN -0.187 nan 8.230 nan 0.000 0.415 102 V N 6.109 125.556 119.914 -0.779 0.000 2.318 102 V HA 0.576 4.697 4.120 0.002 0.000 0.271 102 V C -2.005 173.625 176.094 -0.772 0.000 1.030 102 V CA -1.351 60.299 62.300 -1.082 0.000 0.844 102 V CB 1.204 31.812 31.823 -2.026 0.000 1.015 102 V HN 0.868 nan 8.190 nan 0.000 0.460 103 P HA -0.115 nan 4.420 nan 0.000 0.216 103 P C 0.795 178.000 177.300 -0.159 0.000 1.150 103 P CA 1.811 64.781 63.100 -0.217 0.000 0.837 103 P CB -0.054 31.629 31.700 -0.028 0.000 0.786 104 Y N -2.802 117.429 120.300 -0.116 0.000 2.457 104 Y HA 0.655 5.206 4.550 0.002 0.000 0.263 104 Y C 0.662 176.500 175.900 -0.104 0.000 1.164 104 Y CA -1.105 56.948 58.100 -0.078 0.000 1.274 104 Y CB -0.799 37.642 38.460 -0.031 0.000 1.097 104 Y HN -0.198 nan 8.280 nan 0.000 0.523 105 A N 1.539 124.088 122.820 -0.450 0.000 2.303 105 A HA 0.450 4.771 4.320 0.002 0.000 0.317 105 A C 1.308 178.761 177.584 -0.219 0.000 1.149 105 A CA -0.733 51.097 52.037 -0.345 0.000 0.822 105 A CB 0.873 19.516 19.000 -0.595 0.000 1.131 105 A HN 0.460 nan 8.150 nan 0.000 0.493 106 R N 0.273 120.692 120.500 -0.136 0.000 2.091 106 R HA -0.061 4.280 4.340 0.002 0.000 0.238 106 R C 0.043 176.257 176.300 -0.142 0.000 1.136 106 R CA 1.464 57.499 56.100 -0.109 0.000 0.959 106 R CB -0.012 30.248 30.300 -0.068 0.000 0.856 106 R HN 0.713 nan 8.270 nan 0.000 0.437 107 R N 0.446 120.840 120.500 -0.177 0.000 2.473 107 R HA 0.218 4.559 4.340 0.002 0.000 0.303 107 R C -1.220 174.912 176.300 -0.281 0.000 1.002 107 R CA -0.392 55.595 56.100 -0.188 0.000 0.884 107 R CB 2.182 32.403 30.300 -0.133 0.000 1.173 107 R HN 0.026 nan 8.270 nan 0.000 0.464 108 T N 4.800 119.159 114.554 -0.325 0.000 2.940 108 T HA 0.076 4.427 4.350 0.002 0.000 0.309 108 T C -2.013 172.500 174.700 -0.311 0.000 1.056 108 T CA -0.628 61.217 62.100 -0.426 0.000 1.137 108 T CB 0.405 69.038 68.868 -0.390 0.000 0.976 108 T HN 0.240 nan 8.240 nan 0.000 0.547 109 P HA 0.107 nan 4.420 nan 0.000 0.266 109 P C -0.262 176.965 177.300 -0.120 0.000 1.193 109 P CA -0.179 62.825 63.100 -0.160 0.000 0.770 109 P CB 0.442 32.088 31.700 -0.089 0.000 0.836 110 R N 3.573 124.033 120.500 -0.066 0.000 2.234 110 R HA 0.326 4.667 4.340 0.002 0.000 0.324 110 R C 0.342 176.634 176.300 -0.014 0.000 1.054 110 R CA -0.234 55.837 56.100 -0.048 0.000 0.912 110 R CB -0.293 29.985 30.300 -0.037 0.000 1.030 110 R HN 0.530 nan 8.270 nan 0.000 0.455 111 M N 2.260 121.854 119.600 -0.010 0.000 2.360 111 M HA -0.259 4.222 4.480 0.002 0.000 0.202 111 M C -0.703 175.630 176.300 0.054 0.000 0.390 111 M CA 0.983 56.295 55.300 0.019 0.000 0.470 111 M CB -1.353 31.256 32.600 0.015 0.000 1.637 111 M HN 0.711 nan 8.290 nan 0.000 0.885 112 A N 1.684 124.547 122.820 0.072 0.000 2.310 112 A HA 0.890 5.211 4.320 0.002 0.000 0.299 112 A C 0.384 178.112 177.584 0.241 0.000 1.147 112 A CA -0.297 51.833 52.037 0.156 0.000 0.818 112 A CB 0.842 19.951 19.000 0.181 0.000 1.096 112 A HN 0.628 nan 8.150 nan 0.000 0.495 113 R N 0.208 120.892 120.500 0.306 0.000 2.692 113 R HA 0.670 5.011 4.340 0.002 0.000 0.269 113 R C -0.684 175.779 176.300 0.272 0.000 1.030 113 R CA -0.587 55.741 56.100 0.380 0.000 0.882 113 R CB 1.035 31.473 30.300 0.230 0.000 1.250 113 R HN 0.564 nan 8.270 nan 0.000 0.465 114 T N -0.418 114.251 114.554 0.191 0.000 2.910 114 T HA 0.324 4.675 4.350 0.002 0.000 0.279 114 T C -0.336 174.395 174.700 0.052 0.000 0.989 114 T CA -0.850 61.246 62.100 -0.007 0.000 0.968 114 T CB 0.989 69.677 68.868 -0.300 0.000 1.135 114 T HN 0.449 nan 8.240 nan 0.000 0.562 115 R N 1.727 122.247 120.500 0.033 0.000 2.347 115 R HA 0.323 4.664 4.340 0.002 0.000 0.304 115 R C -0.219 176.159 176.300 0.130 0.000 1.072 115 R CA -0.133 55.980 56.100 0.022 0.000 0.980 115 R CB 0.317 30.604 30.300 -0.022 0.000 0.986 115 R HN 0.774 nan 8.270 nan 0.000 0.448 116 S N 3.350 119.095 115.700 0.075 0.000 2.578 116 S HA 0.515 4.986 4.470 0.002 0.000 0.301 116 S C -1.131 173.532 174.600 0.105 0.000 1.091 116 S CA -0.884 57.435 58.200 0.198 0.000 1.032 116 S CB 1.250 64.544 63.200 0.156 0.000 1.064 116 S HN 0.495 nan 8.310 nan 0.000 0.508 117 W N 1.108 122.415 121.300 0.011 0.000 2.529 117 W HA 0.458 5.119 4.660 0.001 0.000 0.321 117 W C 0.007 176.554 176.519 0.046 0.000 1.047 117 W CA -0.611 56.739 57.345 0.009 0.000 1.216 117 W CB 1.149 30.601 29.460 -0.013 0.000 1.357 117 W HN 0.608 nan 8.180 nan 0.000 0.489 118 T N 2.324 117.016 114.554 0.230 0.000 2.928 118 T HA 0.257 4.608 4.350 0.002 0.000 0.305 118 T C 0.084 175.017 174.700 0.388 0.000 1.035 118 T CA 0.328 62.560 62.100 0.221 0.000 1.145 118 T CB 0.621 69.545 68.868 0.093 0.000 0.963 118 T HN 0.305 nan 8.240 nan 0.000 0.545 119 T N 2.151 116.920 114.554 0.359 0.000 2.908 119 T HA 0.521 4.872 4.350 0.002 0.000 0.290 119 T C -1.305 173.563 174.700 0.280 0.000 1.034 119 T CA -0.646 61.652 62.100 0.331 0.000 1.010 119 T CB 1.600 70.543 68.868 0.125 0.000 1.068 119 T HN 0.614 nan 8.240 nan 0.000 0.481 120 D N 1.248 121.736 120.400 0.148 0.000 2.990 120 D HA 0.425 5.066 4.640 0.002 0.000 0.227 120 D C -1.324 174.982 176.300 0.010 0.000 1.249 120 D CA -0.250 53.692 54.000 -0.096 0.000 0.891 120 D CB 1.945 42.373 40.800 -0.621 0.000 1.647 120 D HN 0.238 nan 8.370 nan 0.000 0.530 121 V N 4.889 124.790 119.914 -0.023 0.000 2.370 121 V HA 0.620 4.741 4.120 0.002 0.000 0.283 121 V C -0.055 176.043 176.094 0.008 0.000 1.023 121 V CA -0.492 61.817 62.300 0.015 0.000 0.857 121 V CB 1.237 33.053 31.823 -0.012 0.000 0.985 121 V HN 0.363 nan 8.190 nan 0.000 0.443 122 R N 3.116 123.676 120.500 0.101 0.000 2.515 122 R HA 0.425 4.766 4.340 0.002 0.000 0.291 122 R C 0.221 176.620 176.300 0.164 0.000 1.046 122 R CA -0.432 55.691 56.100 0.038 0.000 0.914 122 R CB 1.665 31.842 30.300 -0.205 0.000 1.191 122 R HN 0.841 nan 8.270 nan 0.000 0.435 123 S N 0.727 116.507 115.700 0.134 0.000 3.561 123 S HA -0.221 4.250 4.470 0.002 0.000 0.318 123 S C 0.906 175.709 174.600 0.339 0.000 1.181 123 S CA 1.353 59.700 58.200 0.244 0.000 0.916 123 S CB -1.295 62.119 63.200 0.357 0.000 0.966 123 S HN 1.211 nan 8.310 nan 0.000 0.550 124 G N -0.562 108.349 108.800 0.185 0.000 2.148 124 G HA2 -0.283 3.678 3.960 0.002 0.000 0.254 124 G HA3 -0.283 3.678 3.960 0.002 0.000 0.254 124 G C -0.151 174.746 174.900 -0.006 0.000 0.981 124 G CA 0.435 45.623 45.100 0.148 0.000 0.670 124 G HN 0.752 nan 8.290 nan 0.000 0.528 125 L N -0.279 120.892 121.223 -0.086 0.000 2.346 125 L HA 0.756 5.097 4.340 0.002 0.000 0.274 125 L C 0.083 176.692 176.870 -0.434 0.000 1.007 125 L CA -1.376 53.211 54.840 -0.423 0.000 0.818 125 L CB 1.800 43.513 42.059 -0.577 0.000 1.284 125 L HN 0.099 nan 8.230 nan 0.000 0.424 126 L N 2.494 123.382 121.223 -0.558 0.000 2.275 126 L HA 0.537 4.878 4.340 0.002 0.000 0.288 126 L C -1.171 175.328 176.870 -0.619 0.000 1.046 126 L CA 0.419 54.998 54.840 -0.435 0.000 0.805 126 L CB 0.476 42.286 42.059 -0.415 0.000 1.193 126 L HN 0.201 nan 8.230 nan 0.000 0.426 127 F N 4.454 124.330 119.950 -0.124 0.000 2.480 127 F HA 0.652 5.181 4.527 0.003 0.000 0.329 127 F C 0.044 176.012 175.800 0.281 0.000 1.091 127 F CA -0.717 57.313 58.000 0.051 0.000 0.972 127 F CB 1.960 40.930 39.000 -0.051 0.000 1.150 127 F HN 0.280 nan 8.300 nan 0.000 0.467 128 V N 3.613 123.860 119.914 0.554 0.000 2.715 128 V HA 0.412 4.533 4.120 0.002 0.000 0.310 128 V C -1.320 175.128 176.094 0.590 0.000 1.054 128 V CA -0.758 61.860 62.300 0.531 0.000 0.928 128 V CB 2.115 34.084 31.823 0.244 0.000 1.007 128 V HN 0.833 nan 8.190 nan 0.000 0.437 129 W N 6.672 128.007 121.300 0.059 0.000 2.417 129 W HA 0.455 5.116 4.660 0.002 0.000 0.317 129 W C -1.302 175.124 176.519 -0.154 0.000 1.121 129 W CA -0.392 56.701 57.345 -0.419 0.000 1.208 129 W CB 1.020 29.898 29.460 -0.970 0.000 1.253 129 W HN 0.739 nan 8.180 nan 0.000 0.533 130 H N 5.143 123.470 119.070 -1.237 0.000 2.667 130 H HA 0.255 4.812 4.556 0.001 0.000 0.353 130 H C -1.802 172.791 175.328 -1.225 0.000 1.072 130 H CA -0.219 55.185 56.048 -1.072 0.000 1.214 130 H CB 2.080 31.196 29.762 -1.077 0.000 1.600 130 H HN 0.400 nan 8.280 nan 0.000 0.527 131 D N 3.134 122.688 120.400 -1.411 0.000 2.764 131 D HA 0.059 4.700 4.640 0.002 0.000 0.227 131 D C 0.615 176.502 176.300 -0.689 0.000 1.347 131 D CA -0.369 53.142 54.000 -0.815 0.000 0.953 131 D CB 0.886 41.494 40.800 -0.321 0.000 1.476 131 D HN 0.766 nan 8.370 nan 0.000 0.585 132 H N 3.255 122.011 119.070 -0.524 0.000 2.352 132 H HA -0.082 4.474 4.556 0.001 0.000 0.299 132 H C 0.576 175.777 175.328 -0.213 0.000 1.097 132 H CA 1.699 57.578 56.048 -0.282 0.000 1.311 132 H CB 0.651 30.352 29.762 -0.102 0.000 1.377 132 H HN 0.551 nan 8.280 nan 0.000 0.504 133 E N -0.461 119.679 120.200 -0.100 0.000 2.472 133 E HA -0.031 4.320 4.350 0.002 0.000 0.200 133 E C 1.206 177.710 176.600 -0.160 0.000 1.046 133 E CA 0.374 56.714 56.400 -0.101 0.000 0.871 133 E CB -0.001 29.680 29.700 -0.031 0.000 0.806 133 E HN 0.723 nan 8.360 nan 0.000 0.533 134 G N 1.882 110.544 108.800 -0.230 0.000 2.179 134 G HA2 -0.251 3.710 3.960 0.002 0.000 0.257 134 G HA3 -0.251 3.710 3.960 0.002 0.000 0.257 134 G C -0.069 174.754 174.900 -0.128 0.000 1.010 134 G CA 0.129 45.092 45.100 -0.229 0.000 0.736 134 G HN 0.150 nan 8.290 nan 0.000 0.513 135 N N 1.010 119.679 118.700 -0.052 0.000 2.495 135 N HA 0.539 5.280 4.740 0.002 0.000 0.280 135 N C -1.861 173.653 175.510 0.007 0.000 1.168 135 N CA -1.188 51.848 53.050 -0.024 0.000 0.978 135 N CB 1.399 39.879 38.487 -0.011 0.000 1.191 135 N HN 0.218 nan 8.380 nan 0.000 0.497 136 P HA 0.296 nan 4.420 nan 0.000 0.277 136 P C -2.670 174.171 177.300 -0.764 0.000 1.271 136 P CA -1.186 61.698 63.100 -0.360 0.000 0.795 136 P CB -0.589 30.946 31.700 -0.275 0.000 1.101 137 P HA 0.021 nan 4.420 nan 0.000 0.262 137 P C -0.035 176.807 177.300 -0.763 0.000 1.199 137 P CA 0.476 62.449 63.100 -1.878 0.000 0.763 137 P CB -0.285 30.575 31.700 -1.400 0.000 0.790 138 D N 6.024 126.103 120.400 -0.535 0.000 2.520 138 D HA -0.053 4.588 4.640 0.002 0.000 0.243 138 D C -0.900 175.316 176.300 -0.141 0.000 1.160 138 D CA -1.457 52.412 54.000 -0.218 0.000 0.877 138 D CB 0.533 41.277 40.800 -0.092 0.000 1.150 138 D HN 0.235 nan 8.370 nan 0.000 0.494 139 P HA -0.175 nan 4.420 nan 0.000 0.217 139 P C 0.920 178.215 177.300 -0.008 0.000 1.148 139 P CA 1.116 64.193 63.100 -0.039 0.000 0.828 139 P CB 0.023 31.701 31.700 -0.037 0.000 0.783 140 A N 0.087 122.899 122.820 -0.013 0.000 2.178 140 A HA -0.070 4.251 4.320 0.002 0.000 0.218 140 A C 1.995 179.536 177.584 -0.072 0.000 1.157 140 A CA 1.798 53.840 52.037 0.008 0.000 0.689 140 A CB -1.158 17.860 19.000 0.030 0.000 0.787 140 A HN 0.281 nan 8.150 nan 0.000 0.465 141 V N -3.652 116.202 119.914 -0.101 0.000 3.477 141 V HA 0.333 4.454 4.120 0.002 0.000 0.297 141 V C 0.607 176.825 176.094 0.206 0.000 1.433 141 V CA -0.174 62.011 62.300 -0.191 0.000 1.052 141 V CB -0.818 30.939 31.823 -0.111 0.000 0.895 141 V HN 0.409 nan 8.190 nan 0.000 0.438 142 R N 1.329 121.904 120.500 0.126 0.000 2.619 142 R HA 0.104 4.445 4.340 0.002 0.000 0.268 142 R C 0.009 176.190 176.300 -0.197 0.000 0.990 142 R CA 0.014 56.052 56.100 -0.103 0.000 1.092 142 R CB 0.230 30.436 30.300 -0.157 0.000 0.935 142 R HN 0.398 nan 8.270 nan 0.000 0.415 143 I N 6.818 127.041 120.570 -0.578 0.000 2.556 143 I HA 0.107 4.278 4.170 0.002 0.000 0.284 143 I C -1.776 174.059 176.117 -0.469 0.000 1.114 143 I CA -2.252 58.703 61.300 -0.574 0.000 1.418 143 I CB 0.626 37.862 38.000 -1.273 0.000 1.394 143 I HN 0.557 nan 8.210 nan 0.000 0.552 144 P HA 0.096 nan 4.420 nan 0.000 0.272 144 P C -0.173 177.023 177.300 -0.173 0.000 1.223 144 P CA -0.370 62.571 63.100 -0.265 0.000 0.784 144 P CB 0.595 32.092 31.700 -0.338 0.000 0.923 145 E N 1.393 121.536 120.200 -0.095 0.000 2.373 145 E HA 0.155 4.506 4.350 0.002 0.000 0.267 145 E C 0.013 176.639 176.600 0.044 0.000 1.032 145 E CA 0.021 56.408 56.400 -0.023 0.000 0.889 145 E CB 0.394 30.084 29.700 -0.017 0.000 0.984 145 E HN 0.361 nan 8.360 nan 0.000 0.425 146 I N 5.441 126.065 120.570 0.090 0.000 2.307 146 I HA 0.107 4.278 4.170 0.002 0.000 0.287 146 I C -1.531 174.586 176.117 -0.000 0.000 1.054 146 I CA -1.923 59.433 61.300 0.094 0.000 1.218 146 I CB 1.273 39.368 38.000 0.159 0.000 1.398 146 I HN 0.201 nan 8.210 nan 0.000 0.475 147 P HA -0.220 nan 4.420 nan 0.000 0.217 147 P C 1.073 178.270 177.300 -0.171 0.000 1.148 147 P CA 1.278 64.336 63.100 -0.069 0.000 0.828 147 P CB 0.113 31.784 31.700 -0.047 0.000 0.783 148 E N -0.563 119.422 120.200 -0.359 0.000 2.427 148 E HA 0.025 4.376 4.350 0.002 0.000 0.196 148 E C 1.774 178.080 176.600 -0.490 0.000 1.028 148 E CA 0.866 56.849 56.400 -0.695 0.000 0.864 148 E CB -1.072 27.520 29.700 -1.847 0.000 0.813 148 E HN 0.185 nan 8.360 nan 0.000 0.514 149 A N 1.532 124.148 122.820 -0.339 0.000 2.067 149 A HA 0.185 4.506 4.320 0.002 0.000 0.219 149 A C 2.199 179.697 177.584 -0.145 0.000 1.158 149 A CA 1.341 53.200 52.037 -0.297 0.000 0.661 149 A CB -0.197 18.772 19.000 -0.052 0.000 0.801 149 A HN 0.291 nan 8.150 nan 0.000 0.452 150 A N -0.980 121.786 122.820 -0.090 0.000 2.423 150 A HA 0.474 4.795 4.320 0.002 0.000 0.246 150 A C 0.932 178.506 177.584 -0.017 0.000 1.278 150 A CA 0.452 52.468 52.037 -0.035 0.000 0.903 150 A CB -0.258 18.734 19.000 -0.013 0.000 0.997 150 A HN 0.307 nan 8.150 nan 0.000 0.510 151 S N 0.603 116.291 115.700 -0.020 0.000 2.499 151 S HA 0.314 4.785 4.470 0.002 0.000 0.279 151 S C 0.662 175.323 174.600 0.103 0.000 1.219 151 S CA -0.166 58.072 58.200 0.063 0.000 1.062 151 S CB 0.625 63.900 63.200 0.126 0.000 0.978 151 S HN 0.482 nan 8.310 nan 0.000 0.489 152 D N 3.133 123.587 120.400 0.089 0.000 2.363 152 D HA -0.042 4.599 4.640 0.002 0.000 0.220 152 D C 0.943 177.303 176.300 0.100 0.000 0.994 152 D CA 0.519 54.566 54.000 0.079 0.000 0.890 152 D CB -0.039 40.792 40.800 0.052 0.000 0.906 152 D HN 0.711 nan 8.370 nan 0.000 0.530 153 E N -0.881 119.412 120.200 0.155 0.000 2.482 153 E HA 0.004 4.355 4.350 0.002 0.000 0.196 153 E C -0.309 176.379 176.600 0.147 0.000 1.047 153 E CA 0.196 56.686 56.400 0.151 0.000 0.869 153 E CB 0.090 29.903 29.700 0.188 0.000 0.836 153 E HN 0.366 nan 8.360 nan 0.000 0.520 154 W N 1.157 122.448 121.300 -0.015 0.000 2.719 154 W HA 0.158 4.819 4.660 0.002 0.000 0.352 154 W C 0.602 177.086 176.519 -0.058 0.000 1.085 154 W CA -0.780 56.544 57.345 -0.034 0.000 1.187 154 W CB 0.902 30.320 29.460 -0.070 0.000 1.417 154 W HN -0.227 nan 8.180 nan 0.000 0.557 155 T N -1.206 113.438 114.554 0.150 0.000 2.701 155 T HA 0.191 4.542 4.350 0.002 0.000 0.303 155 T C -0.241 174.454 174.700 -0.008 0.000 1.030 155 T CA -0.429 61.710 62.100 0.065 0.000 1.010 155 T CB 0.611 69.511 68.868 0.054 0.000 1.007 155 T HN 0.252 nan 8.240 nan 0.000 0.532 156 D N -0.659 119.722 120.400 -0.032 0.000 2.268 156 D HA 0.199 4.840 4.640 0.002 0.000 0.249 156 D C -0.374 175.910 176.300 -0.028 0.000 1.008 156 D CA -0.559 53.377 54.000 -0.107 0.000 0.939 156 D CB 0.619 41.409 40.800 -0.018 0.000 1.170 156 D HN 0.703 nan 8.370 nan 0.000 0.468 157 W N 1.296 122.660 121.300 0.107 0.000 2.611 157 W HA -0.028 4.632 4.660 0.001 0.000 0.346 157 W C 1.285 177.885 176.519 0.135 0.000 1.365 157 W CA -0.150 57.284 57.345 0.148 0.000 1.313 157 W CB 0.108 29.657 29.460 0.148 0.000 1.351 157 W HN -0.023 nan 8.180 nan 0.000 0.576 158 R N 4.377 125.111 120.500 0.391 0.000 2.297 158 R HA 0.285 4.626 4.340 0.002 0.000 0.308 158 R C -0.817 175.645 176.300 0.270 0.000 1.029 158 R CA -0.524 55.723 56.100 0.246 0.000 0.929 158 R CB 0.781 31.168 30.300 0.145 0.000 1.046 158 R HN 0.646 nan 8.270 nan 0.000 0.461 159 W N 5.405 126.645 121.300 -0.099 0.000 2.998 159 W HA 0.401 5.062 4.660 0.001 0.000 0.335 159 W C -1.614 174.643 176.519 -0.435 0.000 1.110 159 W CA -0.646 56.553 57.345 -0.245 0.000 1.230 159 W CB 1.998 31.357 29.460 -0.169 0.000 1.405 159 W HN 0.611 nan 8.180 nan 0.000 0.493 160 N N 3.607 121.622 118.700 -1.143 0.000 2.321 160 N HA 0.520 5.261 4.740 0.002 0.000 0.290 160 N C -1.443 173.464 175.510 -1.006 0.000 1.212 160 N CA -0.646 51.684 53.050 -1.200 0.000 0.767 160 N CB 3.133 40.255 38.487 -2.276 0.000 1.494 160 N HN 0.495 nan 8.380 nan 0.000 0.479 161 R N 0.385 120.601 120.500 -0.475 0.000 2.535 161 R HA 0.614 4.954 4.340 0.002 0.000 0.274 161 R C -1.302 175.035 176.300 0.061 0.000 1.090 161 R CA -0.750 55.291 56.100 -0.098 0.000 0.930 161 R CB 0.930 31.257 30.300 0.046 0.000 1.223 161 R HN 0.613 nan 8.270 nan 0.000 0.441 162 I N 0.173 120.844 120.570 0.169 0.000 2.892 162 I HA 0.602 4.773 4.170 0.002 0.000 0.306 162 I C -1.501 174.585 176.117 -0.052 0.000 1.078 162 I CA -1.625 59.733 61.300 0.096 0.000 1.032 162 I CB 2.225 40.331 38.000 0.176 0.000 1.229 162 I HN 0.626 nan 8.210 nan 0.000 0.435 163 L N 5.426 126.587 121.223 -0.103 0.000 2.272 163 L HA 0.540 4.881 4.340 0.002 0.000 0.289 163 L C -0.773 175.925 176.870 -0.287 0.000 1.032 163 L CA -0.280 54.433 54.840 -0.211 0.000 0.810 163 L CB 0.966 42.942 42.059 -0.138 0.000 1.205 163 L HN 0.438 nan 8.230 nan 0.000 0.422 164 I N 4.838 125.077 120.570 -0.553 0.000 2.307 164 I HA 0.321 4.492 4.170 0.002 0.000 0.289 164 I C -0.045 175.818 176.117 -0.423 0.000 1.021 164 I CA -0.332 60.626 61.300 -0.571 0.000 1.224 164 I CB 0.808 38.232 38.000 -0.960 0.000 1.376 164 I HN 0.678 nan 8.210 nan 0.000 0.470 165 E N 3.750 123.823 120.200 -0.212 0.000 2.214 165 E HA 0.588 4.939 4.350 0.002 0.000 0.274 165 E C 0.772 177.339 176.600 -0.055 0.000 0.977 165 E CA -0.506 55.830 56.400 -0.107 0.000 0.827 165 E CB 1.647 31.305 29.700 -0.071 0.000 1.130 165 E HN 0.835 nan 8.360 nan 0.000 0.394 166 G N 1.514 110.311 108.800 -0.005 0.000 2.157 166 G HA2 -0.261 3.700 3.960 0.002 0.000 0.239 166 G HA3 -0.261 3.700 3.960 0.002 0.000 0.239 166 G C 0.067 174.992 174.900 0.041 0.000 0.982 166 G CA 0.249 45.357 45.100 0.013 0.000 0.650 166 G HN 0.624 nan 8.290 nan 0.000 0.527 167 S N -0.906 114.853 115.700 0.099 0.000 2.661 167 S HA 0.696 5.167 4.470 0.002 0.000 0.285 167 S C -0.683 174.043 174.600 0.210 0.000 1.138 167 S CA -0.866 57.416 58.200 0.136 0.000 0.855 167 S CB 2.010 65.299 63.200 0.149 0.000 1.136 167 S HN 0.380 nan 8.310 nan 0.000 0.484 168 N N -0.052 118.676 118.700 0.047 0.000 2.518 168 N HA 0.116 4.857 4.740 0.002 0.000 0.283 168 N C 1.434 176.639 175.510 -0.508 0.000 1.119 168 N CA -0.210 52.791 53.050 -0.081 0.000 0.983 168 N CB 1.367 39.802 38.487 -0.085 0.000 1.139 168 N HN 0.917 nan 8.380 nan 0.000 0.465 169 C N 3.235 122.021 119.300 -0.856 0.000 2.409 169 C HA -0.048 4.413 4.460 0.002 0.000 0.288 169 C C 2.295 176.679 174.990 -1.009 0.000 1.395 169 C CA 0.216 58.240 59.018 -1.656 0.000 1.792 169 C CB -1.259 25.742 27.740 -1.232 0.000 1.847 169 C HN 0.830 nan 8.230 nan 0.000 0.534 170 R N 1.486 121.682 120.500 -0.506 0.000 2.189 170 R HA -0.067 4.274 4.340 0.002 0.000 0.218 170 R C 1.175 177.183 176.300 -0.487 0.000 1.074 170 R CA 1.865 57.729 56.100 -0.394 0.000 0.991 170 R CB -0.745 29.495 30.300 -0.099 0.000 0.883 170 R HN 0.396 nan 8.270 nan 0.000 0.457 171 D N 2.158 122.286 120.400 -0.454 0.000 2.149 171 D HA -0.188 4.453 4.640 0.002 0.000 0.198 171 D C 2.006 178.027 176.300 -0.465 0.000 0.990 171 D CA 1.731 55.513 54.000 -0.365 0.000 0.839 171 D CB -0.259 40.382 40.800 -0.264 0.000 0.948 171 D HN 0.612 nan 8.370 nan 0.000 0.460 172 I N -0.902 119.238 120.570 -0.716 0.000 2.876 172 I HA -0.010 4.161 4.170 0.002 0.000 0.264 172 I C 2.157 177.978 176.117 -0.494 0.000 1.204 172 I CA 0.398 61.132 61.300 -0.944 0.000 1.485 172 I CB -0.388 36.693 38.000 -1.531 0.000 1.103 172 I HN -0.096 nan 8.210 nan 0.000 0.446 173 I N 0.106 120.407 120.570 -0.449 0.000 2.756 173 I HA -0.132 4.039 4.170 0.002 0.000 0.262 173 I C 1.540 177.557 176.117 -0.166 0.000 1.225 173 I CA 1.343 62.442 61.300 -0.336 0.000 1.472 173 I CB -0.786 36.827 38.000 -0.645 0.000 1.094 173 I HN 0.015 nan 8.210 nan 0.000 0.454 174 D N 1.663 121.963 120.400 -0.167 0.000 2.311 174 D HA -0.186 4.455 4.640 0.002 0.000 0.212 174 D C 1.602 177.914 176.300 0.021 0.000 0.972 174 D CA 0.937 54.895 54.000 -0.070 0.000 0.887 174 D CB -0.488 40.261 40.800 -0.084 0.000 0.915 174 D HN 0.612 nan 8.370 nan 0.000 0.497 175 N N 0.195 118.939 118.700 0.073 0.000 2.453 175 N HA -0.092 4.649 4.740 0.002 0.000 0.183 175 N C 1.649 177.300 175.510 0.235 0.000 1.041 175 N CA 0.168 53.276 53.050 0.096 0.000 0.900 175 N CB 0.396 39.016 38.487 0.221 0.000 0.961 175 N HN 0.070 nan 8.380 nan 0.000 0.443 176 V N -0.051 120.017 119.914 0.257 0.000 2.913 176 V HA -0.118 4.003 4.120 0.002 0.000 0.260 176 V C 1.928 178.309 176.094 0.479 0.000 1.098 176 V CA 1.498 64.000 62.300 0.337 0.000 1.121 176 V CB 0.004 31.978 31.823 0.252 0.000 0.714 176 V HN 0.267 nan 8.190 nan 0.000 0.487 177 T N -1.231 113.588 114.554 0.442 0.000 3.003 177 T HA 0.073 4.424 4.350 0.002 0.000 0.261 177 T C 0.252 175.165 174.700 0.355 0.000 1.003 177 T CA -0.084 62.310 62.100 0.490 0.000 0.917 177 T CB 0.023 69.078 68.868 0.311 0.000 1.084 177 T HN 0.674 nan 8.240 nan 0.000 0.522 178 D N 1.591 122.163 120.400 0.287 0.000 2.412 178 D HA 0.147 4.788 4.640 0.002 0.000 0.224 178 D C 1.233 177.606 176.300 0.121 0.000 1.093 178 D CA -0.503 53.559 54.000 0.103 0.000 0.850 178 D CB 0.870 41.704 40.800 0.056 0.000 1.046 178 D HN 0.017 nan 8.370 nan 0.000 0.507 179 M N 2.687 122.034 119.600 -0.422 0.000 2.123 179 M HA -0.090 4.390 4.480 0.002 0.000 0.263 179 M C 1.537 177.947 176.300 0.182 0.000 1.069 179 M CA 1.404 56.471 55.300 -0.388 0.000 1.133 179 M CB -0.571 31.546 32.600 -0.805 0.000 1.356 179 M HN 0.497 nan 8.290 nan 0.000 0.415 180 A N 0.166 123.114 122.820 0.213 0.000 2.015 180 A HA -0.209 4.112 4.320 0.002 0.000 0.219 180 A C 1.901 179.643 177.584 0.263 0.000 1.163 180 A CA 1.701 53.980 52.037 0.403 0.000 0.646 180 A CB -1.320 17.971 19.000 0.485 0.000 0.806 180 A HN 0.829 nan 8.150 nan 0.000 0.448 181 H N -1.944 117.135 119.070 0.014 0.000 2.491 181 H HA -0.056 4.501 4.556 0.001 0.000 0.290 181 H C 1.488 176.603 175.328 -0.356 0.000 1.050 181 H CA 1.192 57.130 56.048 -0.184 0.000 1.309 181 H CB -0.662 28.900 29.762 -0.335 0.000 1.392 181 H HN 0.421 nan 8.280 nan 0.000 0.554 182 F N 0.476 120.110 119.950 -0.527 0.000 2.250 182 F HA -0.111 4.417 4.527 0.002 0.000 0.301 182 F C 2.370 177.928 175.800 -0.404 0.000 1.077 182 F CA 1.385 59.135 58.000 -0.416 0.000 1.348 182 F CB -0.656 38.217 39.000 -0.212 0.000 1.040 182 F HN 0.183 nan 8.300 nan 0.000 0.509 183 F N -1.062 118.523 119.950 -0.609 0.000 2.123 183 F HA -0.115 4.413 4.527 0.001 0.000 0.289 183 F C 2.045 177.290 175.800 -0.925 0.000 1.099 183 F CA 1.345 58.767 58.000 -0.963 0.000 1.234 183 F CB -0.798 37.036 39.000 -1.943 0.000 1.034 183 F HN -0.128 nan 8.300 nan 0.000 0.479 184 Y N -0.295 119.715 120.300 -0.483 0.000 2.395 184 Y HA -0.072 4.479 4.550 0.001 0.000 0.293 184 Y C 2.130 177.490 175.900 -0.899 0.000 1.123 184 Y CA 0.592 58.359 58.100 -0.555 0.000 1.227 184 Y CB -0.285 38.053 38.460 -0.203 0.000 1.012 184 Y HN 0.040 nan 8.280 nan 0.000 0.552 185 I N -1.525 118.590 120.570 -0.758 0.000 2.810 185 I HA -0.086 4.085 4.170 0.002 0.000 0.262 185 I C 1.560 176.984 176.117 -1.155 0.000 1.131 185 I CA 1.170 61.912 61.300 -0.929 0.000 1.453 185 I CB -0.946 36.595 38.000 -0.765 0.000 1.161 185 I HN 0.266 nan 8.210 nan 0.000 0.444 186 H N -0.311 118.333 119.070 -0.709 0.000 2.622 186 H HA 0.231 4.788 4.556 0.002 0.000 0.269 186 H C 0.097 175.280 175.328 -0.242 0.000 0.977 186 H CA -0.301 55.511 56.048 -0.393 0.000 1.179 186 H CB 0.280 29.908 29.762 -0.224 0.000 1.458 186 H HN 0.174 nan 8.280 nan 0.000 0.531 187 F N 0.076 119.866 119.950 -0.267 0.000 3.056 187 F HA -0.169 4.359 4.527 0.002 0.000 0.301 187 F C 1.059 176.701 175.800 -0.263 0.000 0.907 187 F CA 0.522 58.299 58.000 -0.373 0.000 1.113 187 F CB -1.441 37.392 39.000 -0.277 0.000 1.123 187 F HN 0.275 nan 8.300 nan 0.000 0.661 188 G N -0.225 108.513 108.800 -0.104 0.000 3.015 188 G HA2 0.830 4.791 3.960 0.002 0.000 0.281 188 G HA3 0.830 4.791 3.960 0.002 0.000 0.281 188 G C -1.355 173.535 174.900 -0.016 0.000 1.386 188 G CA -1.089 43.985 45.100 -0.044 0.000 0.959 188 G HN 0.105 nan 8.290 nan 0.000 0.522 189 L N 1.746 122.985 121.223 0.027 0.000 2.345 189 L HA 0.370 4.711 4.340 0.002 0.000 0.274 189 L C -2.306 174.634 176.870 0.117 0.000 0.999 189 L CA -1.802 53.100 54.840 0.103 0.000 0.849 189 L CB 2.555 44.713 42.059 0.166 0.000 1.220 189 L HN 0.249 nan 8.230 nan 0.000 0.422 190 P HA 0.110 nan 4.420 nan 0.000 0.276 190 P C 0.128 177.582 177.300 0.257 0.000 1.264 190 P CA -0.056 63.148 63.100 0.174 0.000 0.769 190 P CB 1.525 33.354 31.700 0.216 0.000 0.840 191 T N 1.865 116.577 114.554 0.264 0.000 2.990 191 T HA 0.120 4.471 4.350 0.002 0.000 0.250 191 T C -0.556 174.339 174.700 0.326 0.000 1.041 191 T CA 0.530 62.795 62.100 0.275 0.000 1.010 191 T CB -0.193 68.846 68.868 0.286 0.000 1.003 191 T HN 0.387 nan 8.240 nan 0.000 0.499 192 Y N 0.609 121.030 120.300 0.203 0.000 2.482 192 Y HA 0.547 5.098 4.550 0.001 0.000 0.334 192 Y C -2.385 173.663 175.900 0.247 0.000 1.091 192 Y CA -2.294 55.916 58.100 0.183 0.000 1.027 192 Y CB 1.388 39.929 38.460 0.134 0.000 1.306 192 Y HN 0.020 nan 8.280 nan 0.000 0.446 193 F N 6.576 126.071 119.950 -0.758 0.000 2.689 193 F HA 0.558 5.087 4.527 0.003 0.000 0.332 193 F C -1.668 173.835 175.800 -0.496 0.000 1.209 193 F CA -0.537 57.186 58.000 -0.461 0.000 1.028 193 F CB 1.217 40.147 39.000 -0.118 0.000 1.291 193 F HN 0.528 nan 8.300 nan 0.000 0.500 194 K N 4.572 124.529 120.400 -0.739 0.000 2.464 194 K HA 0.556 4.877 4.320 0.002 0.000 0.253 194 K C -1.759 174.647 176.600 -0.324 0.000 0.933 194 K CA -0.662 55.404 56.287 -0.368 0.000 0.801 194 K CB 1.666 34.031 32.500 -0.225 0.000 1.271 194 K HN 0.727 nan 8.250 nan 0.000 0.430 195 N N 1.475 120.057 118.700 -0.196 0.000 2.361 195 N HA 0.477 5.218 4.740 0.002 0.000 0.302 195 N C -1.722 173.583 175.510 -0.341 0.000 1.074 195 N CA -0.799 52.110 53.050 -0.236 0.000 0.850 195 N CB 2.182 40.541 38.487 -0.214 0.000 1.228 195 N HN 0.114 nan 8.380 nan 0.000 0.491 196 V N 3.022 122.770 119.914 -0.277 0.000 2.483 196 V HA 0.475 4.596 4.120 0.002 0.000 0.297 196 V C -1.228 174.752 176.094 -0.191 0.000 1.027 196 V CA -0.694 61.457 62.300 -0.248 0.000 0.855 196 V CB 0.505 32.338 31.823 0.017 0.000 0.995 196 V HN 0.492 nan 8.190 nan 0.000 0.424 197 F N 2.538 122.528 119.950 0.067 0.000 2.458 197 F HA 0.795 5.323 4.527 0.002 0.000 0.336 197 F C 0.190 176.053 175.800 0.104 0.000 1.114 197 F CA -1.435 56.533 58.000 -0.054 0.000 0.987 197 F CB 1.498 40.473 39.000 -0.041 0.000 1.130 197 F HN 0.546 nan 8.300 nan 0.000 0.458 198 E N 1.256 121.632 120.200 0.294 0.000 2.347 198 E HA 0.494 4.845 4.350 0.002 0.000 0.285 198 E C 0.261 177.076 176.600 0.358 0.000 0.925 198 E CA -0.121 56.462 56.400 0.305 0.000 0.779 198 E CB 1.837 31.660 29.700 0.205 0.000 1.233 198 E HN 0.818 nan 8.360 nan 0.000 0.414 199 G N 3.939 112.959 108.800 0.366 0.000 2.583 199 G HA2 -0.402 3.559 3.960 0.002 0.000 0.292 199 G HA3 -0.402 3.559 3.960 0.002 0.000 0.292 199 G C 0.310 175.544 174.900 0.556 0.000 1.203 199 G CA 0.843 46.185 45.100 0.402 0.000 0.987 199 G HN 1.010 nan 8.290 nan 0.000 0.554 200 H N -0.644 118.746 119.070 0.533 0.000 2.517 200 H HA 0.715 5.272 4.556 0.001 0.000 0.282 200 H C 0.806 176.736 175.328 1.004 0.000 1.023 200 H CA -0.202 56.284 56.048 0.731 0.000 1.169 200 H CB 0.063 30.207 29.762 0.637 0.000 1.454 200 H HN 0.490 nan 8.280 nan 0.000 0.556 201 I N 1.507 122.369 120.570 0.486 0.000 2.465 201 I HA 0.590 4.760 4.170 0.002 0.000 0.291 201 I C -0.602 175.450 176.117 -0.108 0.000 1.014 201 I CA -1.208 60.185 61.300 0.154 0.000 1.093 201 I CB 2.049 39.949 38.000 -0.167 0.000 1.267 201 I HN 0.295 nan 8.210 nan 0.000 0.431 202 A N 4.431 126.983 122.820 -0.446 0.000 2.343 202 A HA 0.868 5.189 4.320 0.002 0.000 0.316 202 A C -0.688 176.796 177.584 -0.167 0.000 1.104 202 A CA -0.412 51.285 52.037 -0.567 0.000 0.768 202 A CB 1.183 19.300 19.000 -1.471 0.000 1.213 202 A HN 0.607 nan 8.150 nan 0.000 0.456 203 S N 1.067 116.744 115.700 -0.039 0.000 2.542 203 S HA 0.630 5.101 4.470 0.002 0.000 0.293 203 S C -0.745 173.727 174.600 -0.213 0.000 1.089 203 S CA -0.613 57.478 58.200 -0.180 0.000 0.961 203 S CB 1.746 64.786 63.200 -0.266 0.000 1.062 203 S HN 0.786 nan 8.310 nan 0.000 0.483 204 Q N 1.538 121.120 119.800 -0.364 0.000 2.321 204 Q HA 0.472 4.813 4.340 0.002 0.000 0.270 204 Q C -2.090 173.544 176.000 -0.610 0.000 1.032 204 Q CA -0.543 55.028 55.803 -0.387 0.000 0.784 204 Q CB 1.023 29.680 28.738 -0.134 0.000 1.264 204 Q HN 0.742 nan 8.270 nan 0.000 0.448 205 Y N 3.258 123.391 120.300 -0.278 0.000 2.341 205 Y HA 0.511 5.062 4.550 0.002 0.000 0.338 205 Y C -0.388 175.396 175.900 -0.192 0.000 0.965 205 Y CA -0.771 57.259 58.100 -0.116 0.000 1.108 205 Y CB 1.646 40.130 38.460 0.040 0.000 1.180 205 Y HN 0.458 nan 8.280 nan 0.000 0.458 206 L N 4.341 125.621 121.223 0.095 0.000 2.408 206 L HA 0.483 4.824 4.340 0.002 0.000 0.268 206 L C -1.512 175.478 176.870 0.200 0.000 0.986 206 L CA -0.540 54.311 54.840 0.018 0.000 0.820 206 L CB 2.256 44.163 42.059 -0.253 0.000 1.303 206 L HN 0.725 nan 8.230 nan 0.000 0.411 207 H N 4.117 123.305 119.070 0.196 0.000 2.505 207 H HA 0.409 4.966 4.556 0.001 0.000 0.338 207 H C -1.540 173.815 175.328 0.044 0.000 1.057 207 H CA -0.455 55.672 56.048 0.132 0.000 1.202 207 H CB 1.933 31.798 29.762 0.172 0.000 1.466 207 H HN 0.600 nan 8.280 nan 0.000 0.499 208 N N 3.550 122.015 118.700 -0.391 0.000 2.258 208 N HA 0.281 5.022 4.740 0.002 0.000 0.299 208 N C -1.518 173.798 175.510 -0.323 0.000 1.047 208 N CA -0.474 52.428 53.050 -0.247 0.000 0.814 208 N CB 2.086 40.417 38.487 -0.260 0.000 1.413 208 N HN 0.217 nan 8.380 nan 0.000 0.478 209 V N 1.453 121.259 119.914 -0.179 0.000 2.435 209 V HA 0.602 4.723 4.120 0.002 0.000 0.290 209 V C 1.097 177.089 176.094 -0.170 0.000 1.030 209 V CA -0.957 61.180 62.300 -0.273 0.000 0.881 209 V CB 1.312 32.997 31.823 -0.230 0.000 0.983 209 V HN 0.780 nan 8.190 nan 0.000 0.445 210 G N 3.920 112.601 108.800 -0.198 0.000 2.391 210 G HA2 0.097 4.057 3.960 0.002 0.000 0.234 210 G HA3 0.097 4.057 3.960 0.002 0.000 0.234 210 G C 0.103 174.970 174.900 -0.055 0.000 1.284 210 G CA -0.247 44.785 45.100 -0.113 0.000 0.873 210 G HN 0.654 nan 8.290 nan 0.000 0.549 211 R N 3.069 123.552 120.500 -0.028 0.000 2.298 211 R HA 0.109 4.450 4.340 0.002 0.000 0.310 211 R C -1.425 174.874 176.300 -0.003 0.000 1.068 211 R CA -1.441 54.657 56.100 -0.003 0.000 0.957 211 R CB 1.314 31.593 30.300 -0.035 0.000 1.003 211 R HN 0.331 nan 8.270 nan 0.000 0.454 212 P HA -0.185 nan 4.420 nan 0.000 0.218 212 P C 0.517 177.822 177.300 0.007 0.000 1.148 212 P CA 1.268 64.383 63.100 0.027 0.000 0.822 212 P CB 0.155 31.880 31.700 0.042 0.000 0.784 213 D N -0.589 119.807 120.400 -0.007 0.000 2.355 213 D HA -0.040 4.601 4.640 0.002 0.000 0.218 213 D C 0.304 176.555 176.300 -0.082 0.000 1.004 213 D CA 0.370 54.352 54.000 -0.030 0.000 0.880 213 D CB -0.601 40.189 40.800 -0.017 0.000 0.911 213 D HN 0.081 nan 8.370 nan 0.000 0.528 214 V N -0.718 119.137 119.914 -0.100 0.000 2.328 214 V HA 0.232 4.353 4.120 0.002 0.000 0.278 214 V C 0.457 176.490 176.094 -0.102 0.000 1.021 214 V CA -0.902 61.298 62.300 -0.168 0.000 0.838 214 V CB 1.331 32.990 31.823 -0.273 0.000 0.999 214 V HN -0.296 nan 8.190 nan 0.000 0.447 215 D N 3.059 123.398 120.400 -0.101 0.000 2.448 215 D HA -0.180 4.461 4.640 0.002 0.000 0.213 215 D C 0.771 177.067 176.300 -0.006 0.000 0.980 215 D CA 1.543 55.513 54.000 -0.050 0.000 1.028 215 D CB -0.100 40.665 40.800 -0.058 0.000 0.836 215 D HN 0.810 nan 8.370 nan 0.000 0.488 216 D N -0.599 119.808 120.400 0.012 0.000 2.388 216 D HA 0.090 4.731 4.640 0.002 0.000 0.221 216 D C 1.523 177.881 176.300 0.096 0.000 1.133 216 D CA -0.383 53.655 54.000 0.063 0.000 0.831 216 D CB 0.322 41.183 40.800 0.102 0.000 0.962 216 D HN 0.251 nan 8.370 nan 0.000 0.502 217 L N -0.052 121.213 121.223 0.069 0.000 2.132 217 L HA 0.138 4.479 4.340 0.002 0.000 0.165 217 L C 1.294 178.244 176.870 0.134 0.000 0.732 217 L CA 1.415 56.307 54.840 0.086 0.000 1.319 217 L CB -0.147 41.947 42.059 0.057 0.000 1.395 217 L HN 0.285 nan 8.230 nan 0.000 0.421 218 G N -1.562 107.311 108.800 0.121 0.000 3.450 218 G HA2 0.051 4.012 3.960 0.002 0.000 0.147 218 G HA3 0.051 4.012 3.960 0.002 0.000 0.147 218 G C -0.106 174.846 174.900 0.086 0.000 1.269 218 G CA 0.492 45.678 45.100 0.143 0.000 1.388 218 G HN 0.562 nan 8.290 nan 0.000 0.731 219 T N 0.498 115.096 114.554 0.075 0.000 2.734 219 T HA 0.351 4.702 4.350 0.002 0.000 0.314 219 T C 1.113 175.888 174.700 0.126 0.000 1.057 219 T CA 1.681 63.838 62.100 0.094 0.000 1.047 219 T CB 0.084 68.995 68.868 0.071 0.000 0.991 219 T HN 1.427 nan 8.240 nan 0.000 0.540 220 S N 1.145 116.935 115.700 0.150 0.000 3.641 220 S HA -0.169 4.302 4.470 0.002 0.000 0.346 220 S C -0.360 174.461 174.600 0.369 0.000 1.074 220 S CA 1.200 59.519 58.200 0.198 0.000 1.026 220 S CB -1.310 61.970 63.200 0.133 0.000 0.908 220 S HN 0.792 nan 8.310 nan 0.000 0.479 221 Y N -2.321 118.051 120.300 0.120 0.000 2.978 221 Y HA 0.324 4.875 4.550 0.002 0.000 0.304 221 Y C 1.119 177.150 175.900 0.218 0.000 0.957 221 Y CA 0.320 58.504 58.100 0.141 0.000 1.204 221 Y CB -0.196 38.308 38.460 0.073 0.000 1.428 221 Y HN 0.325 nan 8.280 nan 0.000 0.584 222 G N 0.135 109.077 108.800 0.235 0.000 2.630 222 G HA2 0.410 4.371 3.960 0.002 0.000 0.223 222 G HA3 0.410 4.371 3.960 0.002 0.000 0.223 222 G C -0.291 174.727 174.900 0.197 0.000 1.434 222 G CA 0.371 45.618 45.100 0.246 0.000 1.057 222 G HN 0.202 nan 8.290 nan 0.000 0.570 223 E N -2.421 117.792 120.200 0.021 0.000 2.459 223 E HA 0.029 4.380 4.350 0.002 0.000 0.310 223 E C -0.029 176.501 176.600 -0.118 0.000 1.002 223 E CA 0.240 56.647 56.400 0.012 0.000 0.918 223 E CB -1.657 28.142 29.700 0.165 0.000 1.359 223 E HN 0.955 nan 8.360 nan 0.000 0.403 224 A N 1.536 124.093 122.820 -0.439 0.000 2.371 224 A HA 0.578 4.899 4.320 0.002 0.000 0.257 224 A C -0.497 176.958 177.584 -0.216 0.000 1.089 224 A CA 0.068 51.802 52.037 -0.505 0.000 0.794 224 A CB 0.318 18.909 19.000 -0.681 0.000 1.029 224 A HN 0.437 nan 8.150 nan 0.000 0.488 225 H N 0.042 118.989 119.070 -0.205 0.000 2.538 225 H HA 0.612 5.168 4.556 0.001 0.000 0.353 225 H C -0.804 174.392 175.328 -0.221 0.000 1.109 225 H CA -0.518 55.432 56.048 -0.163 0.000 1.192 225 H CB 1.575 31.365 29.762 0.047 0.000 1.555 225 H HN 0.552 nan 8.280 nan 0.000 0.518 226 L N 2.820 123.856 121.223 -0.313 0.000 2.381 226 L HA 0.410 4.750 4.340 0.002 0.000 0.274 226 L C -1.129 175.587 176.870 -0.258 0.000 0.988 226 L CA -0.663 54.046 54.840 -0.218 0.000 0.824 226 L CB 1.462 43.394 42.059 -0.212 0.000 1.263 226 L HN 0.650 nan 8.230 nan 0.000 0.410 227 D N 3.149 123.552 120.400 0.005 0.000 2.308 227 D HA 0.260 4.901 4.640 0.002 0.000 0.242 227 D C -0.880 175.526 176.300 0.177 0.000 1.059 227 D CA 0.062 54.153 54.000 0.152 0.000 0.830 227 D CB 2.376 43.355 40.800 0.298 0.000 1.161 227 D HN 0.337 nan 8.370 nan 0.000 0.494 228 S N 2.197 117.970 115.700 0.121 0.000 2.561 228 S HA 0.394 4.865 4.470 0.002 0.000 0.303 228 S C -0.982 173.700 174.600 0.136 0.000 1.110 228 S CA -0.743 57.501 58.200 0.073 0.000 1.034 228 S CB 1.050 64.229 63.200 -0.035 0.000 1.010 228 S HN 0.195 nan 8.310 nan 0.000 0.482 229 E N 2.457 122.775 120.200 0.196 0.000 2.158 229 E HA 0.702 5.053 4.350 0.002 0.000 0.271 229 E C -0.784 175.915 176.600 0.165 0.000 0.911 229 E CA -0.490 55.972 56.400 0.103 0.000 0.767 229 E CB 1.822 31.667 29.700 0.243 0.000 1.120 229 E HN 0.654 nan 8.360 nan 0.000 0.405 230 A N 2.265 125.050 122.820 -0.059 0.000 2.343 230 A HA 0.718 5.039 4.320 0.002 0.000 0.308 230 A C -0.718 176.804 177.584 -0.103 0.000 1.092 230 A CA -0.720 51.305 52.037 -0.020 0.000 0.751 230 A CB 1.218 20.206 19.000 -0.019 0.000 1.203 230 A HN 0.437 nan 8.150 nan 0.000 0.452 231 S N 0.915 116.569 115.700 -0.077 0.000 2.532 231 S HA 0.528 4.999 4.470 0.002 0.000 0.299 231 S C -1.283 173.081 174.600 -0.393 0.000 1.105 231 S CA -0.246 57.797 58.200 -0.261 0.000 1.018 231 S CB 0.744 63.719 63.200 -0.375 0.000 1.021 231 S HN 0.536 nan 8.310 nan 0.000 0.483 232 Y N 1.955 122.111 120.300 -0.241 0.000 2.436 232 Y HA 0.289 4.840 4.550 0.001 0.000 0.343 232 Y C -0.252 175.584 175.900 -0.107 0.000 1.008 232 Y CA -0.169 57.912 58.100 -0.031 0.000 1.241 232 Y CB 0.237 38.811 38.460 0.190 0.000 1.153 232 Y HN 0.566 nan 8.280 nan 0.000 0.521 233 F N 3.516 123.758 119.950 0.487 0.000 2.384 233 F HA 0.463 4.990 4.527 0.000 0.000 0.359 233 F C 0.953 177.105 175.800 0.588 0.000 1.143 233 F CA -0.093 58.218 58.000 0.519 0.000 1.216 233 F CB 0.025 39.312 39.000 0.478 0.000 1.512 233 F HN 0.765 nan 8.300 nan 0.000 0.573 234 G N 3.838 113.068 108.800 0.718 0.000 2.660 234 G HA2 -0.208 3.753 3.960 0.002 0.000 0.215 234 G HA3 -0.208 3.753 3.960 0.002 0.000 0.215 234 G C -2.094 172.740 174.900 -0.109 0.000 1.345 234 G CA -0.500 44.748 45.100 0.247 0.000 0.877 234 G HN 0.345 nan 8.290 nan 0.000 0.549 235 P HA 0.052 nan 4.420 nan 0.000 0.227 235 P C 1.246 178.542 177.300 -0.006 0.000 1.161 235 P CA 2.531 65.316 63.100 -0.524 0.000 0.788 235 P CB 0.206 31.442 31.700 -0.773 0.000 0.822 236 S N -2.864 112.843 115.700 0.012 0.000 2.679 236 S HA 0.215 4.686 4.470 0.002 0.000 0.258 236 S C -0.088 174.668 174.600 0.259 0.000 1.068 236 S CA -0.543 57.567 58.200 -0.150 0.000 1.115 236 S CB -0.460 62.482 63.200 -0.429 0.000 1.078 236 S HN 0.009 nan 8.310 nan 0.000 0.603 237 F N 2.796 122.950 119.950 0.340 0.000 2.499 237 F HA 0.731 5.259 4.527 0.001 0.000 0.333 237 F C -0.800 175.093 175.800 0.155 0.000 1.138 237 F CA -1.045 57.120 58.000 0.274 0.000 0.945 237 F CB 1.888 41.108 39.000 0.367 0.000 1.181 237 F HN 0.188 nan 8.300 nan 0.000 0.435 238 M N 8.379 127.555 119.600 -0.707 0.000 2.243 238 M HA 0.580 5.061 4.480 0.002 0.000 0.324 238 M C -1.770 174.103 176.300 -0.711 0.000 1.031 238 M CA -0.465 54.363 55.300 -0.787 0.000 0.949 238 M CB 1.196 33.142 32.600 -1.089 0.000 1.615 238 M HN 0.590 nan 8.290 nan 0.000 0.430 239 I N 4.452 124.774 120.570 -0.414 0.000 2.331 239 I HA 0.310 4.481 4.170 0.002 0.000 0.292 239 I C -0.291 175.529 176.117 -0.496 0.000 0.998 239 I CA -0.573 60.420 61.300 -0.512 0.000 1.267 239 I CB 1.145 38.759 38.000 -0.644 0.000 1.386 239 I HN 0.643 nan 8.210 nan 0.000 0.476 240 N N 7.241 125.670 118.700 -0.451 0.000 2.518 240 N HA 0.237 4.978 4.740 0.002 0.000 0.254 240 N C -1.351 174.007 175.510 -0.253 0.000 0.979 240 N CA -0.500 52.411 53.050 -0.231 0.000 0.930 240 N CB 1.082 39.513 38.487 -0.094 0.000 1.152 240 N HN 0.424 nan 8.380 nan 0.000 0.505 241 W N 5.360 126.647 121.300 -0.022 0.000 2.388 241 W HA 0.333 4.995 4.660 0.004 0.000 0.308 241 W C -0.393 175.915 176.519 -0.351 0.000 1.263 241 W CA -0.504 56.776 57.345 -0.109 0.000 1.286 241 W CB 0.553 30.010 29.460 -0.005 0.000 1.294 241 W HN 0.278 nan 8.180 nan 0.000 0.493 242 L N 4.846 125.951 121.223 -0.196 0.000 2.295 242 L HA 0.250 4.591 4.340 0.002 0.000 0.281 242 L C -0.551 176.151 176.870 -0.281 0.000 1.018 242 L CA -0.752 53.955 54.840 -0.222 0.000 0.841 242 L CB 0.601 42.617 42.059 -0.072 0.000 1.218 242 L HN 0.327 nan 8.230 nan 0.000 0.424 243 H N 2.242 121.377 119.070 0.108 0.000 2.683 243 H HA 0.310 4.867 4.556 0.002 0.000 0.270 243 H C -0.277 175.061 175.328 0.016 0.000 1.201 243 H CA -0.875 55.217 56.048 0.074 0.000 1.277 243 H CB 0.284 30.105 29.762 0.099 0.000 1.400 243 H HN 0.519 nan 8.280 nan 0.000 0.504 244 N N 2.294 121.020 118.700 0.043 0.000 2.471 244 N HA 0.503 5.244 4.740 0.002 0.000 0.288 244 N C -0.520 174.996 175.510 0.011 0.000 1.220 244 N CA -1.175 51.878 53.050 0.005 0.000 0.893 244 N CB 2.025 40.473 38.487 -0.066 0.000 1.256 244 N HN 0.594 nan 8.380 nan 0.000 0.534 245 R N -1.577 118.929 120.500 0.010 0.000 2.771 245 R HA 0.491 4.832 4.340 0.002 0.000 0.274 245 R C -1.622 174.685 176.300 0.011 0.000 0.987 245 R CA -0.878 55.252 56.100 0.049 0.000 0.908 245 R CB 1.207 31.532 30.300 0.043 0.000 1.213 245 R HN 0.500 nan 8.270 nan 0.000 0.468 246 Y N 1.025 121.384 120.300 0.098 0.000 2.705 246 Y HA 0.347 4.898 4.550 0.002 0.000 0.355 246 Y C 0.942 176.924 175.900 0.137 0.000 1.039 246 Y CA 0.657 58.816 58.100 0.098 0.000 1.233 246 Y CB 1.346 39.837 38.460 0.051 0.000 1.103 246 Y HN 1.132 nan 8.280 nan 0.000 0.624 247 G N 2.508 111.414 108.800 0.177 0.000 2.889 247 G HA2 -0.413 3.548 3.960 0.002 0.000 0.308 247 G HA3 -0.413 3.548 3.960 0.002 0.000 0.308 247 G C 1.114 176.011 174.900 -0.005 0.000 1.248 247 G CA 0.789 45.942 45.100 0.089 0.000 0.982 247 G HN 0.540 nan 8.290 nan 0.000 0.571 248 N N -0.426 118.211 118.700 -0.105 0.000 2.197 248 N HA 0.169 4.910 4.740 0.002 0.000 0.201 248 N C -0.363 174.973 175.510 -0.291 0.000 1.148 248 N CA -0.090 52.821 53.050 -0.231 0.000 0.883 248 N CB 0.671 38.965 38.487 -0.321 0.000 1.012 248 N HN 0.427 nan 8.380 nan 0.000 0.507 249 Y N 2.035 122.376 120.300 0.068 0.000 2.624 249 Y HA 0.183 4.734 4.550 0.002 0.000 0.354 249 Y C 0.117 176.051 175.900 0.056 0.000 1.051 249 Y CA -0.244 57.898 58.100 0.070 0.000 1.377 249 Y CB 0.214 38.728 38.460 0.089 0.000 1.168 249 Y HN -0.299 nan 8.280 nan 0.000 0.525 250 K N 2.078 122.550 120.400 0.120 0.000 2.144 250 K HA 0.520 4.841 4.320 0.002 0.000 0.270 250 K C -0.227 176.381 176.600 0.014 0.000 1.005 250 K CA -0.514 55.809 56.287 0.061 0.000 0.932 250 K CB 1.105 33.627 32.500 0.038 0.000 1.021 250 K HN 0.605 nan 8.250 nan 0.000 0.462 251 S N 1.285 116.943 115.700 -0.069 0.000 2.549 251 S HA 0.561 5.032 4.470 0.002 0.000 0.280 251 S C -1.083 173.432 174.600 -0.141 0.000 1.109 251 S CA -1.004 57.058 58.200 -0.229 0.000 0.905 251 S CB 1.685 64.489 63.200 -0.660 0.000 1.081 251 S HN 0.335 nan 8.310 nan 0.000 0.477 252 E N 1.578 121.683 120.200 -0.159 0.000 2.187 252 E HA 0.690 5.041 4.350 0.002 0.000 0.268 252 E C -0.762 175.801 176.600 -0.062 0.000 0.896 252 E CA -0.516 55.882 56.400 -0.002 0.000 0.766 252 E CB 2.137 31.899 29.700 0.103 0.000 1.142 252 E HN 0.841 nan 8.360 nan 0.000 0.408 253 S N 1.756 117.541 115.700 0.140 0.000 2.651 253 S HA 0.737 5.207 4.470 0.002 0.000 0.279 253 S C -0.343 174.428 174.600 0.286 0.000 1.148 253 S CA -0.875 57.477 58.200 0.253 0.000 0.837 253 S CB 1.268 64.531 63.200 0.106 0.000 1.138 253 S HN 0.379 nan 8.310 nan 0.000 0.478 254 I N 1.495 122.221 120.570 0.259 0.000 2.478 254 I HA 0.411 4.582 4.170 0.002 0.000 0.287 254 I C -1.560 174.620 176.117 0.105 0.000 1.042 254 I CA -0.738 60.587 61.300 0.041 0.000 1.067 254 I CB 1.869 39.808 38.000 -0.103 0.000 1.233 254 I HN 0.571 nan 8.210 nan 0.000 0.431 255 L N 7.891 129.116 121.223 0.004 0.000 2.307 255 L HA 0.587 4.928 4.340 0.002 0.000 0.284 255 L C -0.851 175.963 176.870 -0.094 0.000 1.023 255 L CA -0.214 54.638 54.840 0.020 0.000 0.810 255 L CB 1.143 43.209 42.059 0.012 0.000 1.231 255 L HN 0.329 nan 8.230 nan 0.000 0.423 256 I N 4.644 125.154 120.570 -0.100 0.000 2.336 256 I HA 0.314 4.485 4.170 0.002 0.000 0.292 256 I C -0.312 175.607 176.117 -0.330 0.000 0.991 256 I CA -0.348 60.784 61.300 -0.280 0.000 1.227 256 I CB 1.150 38.998 38.000 -0.252 0.000 1.366 256 I HN 0.657 nan 8.210 nan 0.000 0.466 257 N N 7.294 125.816 118.700 -0.297 0.000 2.476 257 N HA 0.467 5.208 4.740 0.002 0.000 0.257 257 N C -0.938 174.533 175.510 -0.064 0.000 0.970 257 N CA -0.313 52.672 53.050 -0.108 0.000 0.938 257 N CB 1.140 39.707 38.487 0.134 0.000 1.144 257 N HN 0.760 nan 8.380 nan 0.000 0.500 258 C N 2.332 121.675 119.300 0.071 0.000 3.171 258 C HA 0.951 5.412 4.460 0.002 0.000 0.308 258 C C -0.902 174.288 174.990 0.332 0.000 1.334 258 C CA -0.849 58.300 59.018 0.218 0.000 1.473 258 C CB 0.745 28.718 27.740 0.388 0.000 1.866 258 C HN 0.946 nan 8.230 nan 0.000 0.465 259 H N -1.053 118.229 119.070 0.355 0.000 2.990 259 H HA 0.833 5.390 4.556 0.002 0.000 0.343 259 H C -1.382 174.181 175.328 0.392 0.000 1.270 259 H CA -0.625 55.605 56.048 0.304 0.000 1.118 259 H CB 1.055 30.979 29.762 0.270 0.000 1.861 259 H HN 1.160 nan 8.280 nan 0.000 0.544 260 Y N -2.260 118.276 120.300 0.392 0.000 2.534 260 Y HA 0.658 5.209 4.550 0.001 0.000 0.345 260 Y C -3.355 172.594 175.900 0.083 0.000 1.031 260 Y CA -3.265 54.949 58.100 0.190 0.000 1.022 260 Y CB 1.492 39.921 38.460 -0.052 0.000 1.292 260 Y HN 0.575 nan 8.280 nan 0.000 0.459 261 P HA 0.147 nan 4.420 nan 0.000 0.280 261 P C 0.110 177.279 177.300 -0.219 0.000 1.244 261 P CA -0.296 62.804 63.100 0.001 0.000 0.784 261 P CB 2.677 34.439 31.700 0.102 0.000 0.913 262 V N 1.939 121.815 119.914 -0.063 0.000 2.575 262 V HA 0.080 4.201 4.120 0.002 0.000 0.242 262 V C 1.230 177.297 176.094 -0.045 0.000 1.045 262 V CA 1.629 63.882 62.300 -0.080 0.000 1.065 262 V CB -0.243 31.563 31.823 -0.028 0.000 0.717 262 V HN 0.613 nan 8.190 nan 0.000 0.467 263 T N -1.989 112.631 114.554 0.109 0.000 2.812 263 T HA 0.255 4.606 4.350 0.002 0.000 0.294 263 T C -0.074 174.843 174.700 0.361 0.000 1.159 263 T CA -0.507 61.737 62.100 0.240 0.000 1.008 263 T CB 2.002 70.952 68.868 0.137 0.000 1.289 263 T HN 0.004 nan 8.240 nan 0.000 0.514 264 Q N 0.822 120.786 119.800 0.273 0.000 2.482 264 Q HA 0.103 4.444 4.340 0.002 0.000 0.209 264 Q C 0.449 176.521 176.000 0.120 0.000 0.961 264 Q CA 0.771 56.668 55.803 0.156 0.000 0.945 264 Q CB -0.056 28.692 28.738 0.017 0.000 1.012 264 Q HN 0.368 nan 8.270 nan 0.000 0.515 265 N N 0.097 118.878 118.700 0.135 0.000 2.307 265 N HA 0.014 4.755 4.740 0.002 0.000 0.248 265 N C -1.442 174.144 175.510 0.127 0.000 1.322 265 N CA -0.084 53.032 53.050 0.110 0.000 0.861 265 N CB 0.852 39.379 38.487 0.067 0.000 1.303 265 N HN 0.043 nan 8.380 nan 0.000 0.498 266 S N -0.689 115.120 115.700 0.183 0.000 2.558 266 S HA 0.680 5.151 4.470 0.002 0.000 0.277 266 S C -1.130 173.590 174.600 0.199 0.000 1.143 266 S CA -0.935 57.331 58.200 0.109 0.000 0.865 266 S CB 0.683 63.887 63.200 0.006 0.000 1.102 266 S HN 0.192 nan 8.310 nan 0.000 0.454 267 F N -0.839 119.055 119.950 -0.094 0.000 2.713 267 F HA 0.854 5.382 4.527 0.002 0.000 0.311 267 F C -1.873 173.794 175.800 -0.221 0.000 1.141 267 F CA -1.356 56.548 58.000 -0.160 0.000 0.939 267 F CB 0.735 39.665 39.000 -0.116 0.000 1.325 267 F HN 0.478 nan 8.300 nan 0.000 0.453 268 V N 3.102 122.800 119.914 -0.359 0.000 2.394 268 V HA 0.419 4.540 4.120 0.002 0.000 0.282 268 V C -0.412 175.623 176.094 -0.097 0.000 1.031 268 V CA -0.688 61.356 62.300 -0.427 0.000 0.881 268 V CB 1.492 32.847 31.823 -0.780 0.000 0.982 268 V HN 0.788 nan 8.190 nan 0.000 0.451 269 L N 5.345 126.577 121.223 0.016 0.000 2.296 269 L HA 0.573 4.914 4.340 0.002 0.000 0.286 269 L C -0.432 176.604 176.870 0.276 0.000 1.023 269 L CA -0.272 54.729 54.840 0.267 0.000 0.812 269 L CB 1.673 43.918 42.059 0.310 0.000 1.223 269 L HN 0.753 nan 8.230 nan 0.000 0.421 270 Q N 4.155 124.095 119.800 0.233 0.000 2.399 270 Q HA 0.546 4.887 4.340 0.002 0.000 0.276 270 Q C -1.698 174.160 176.000 -0.237 0.000 1.098 270 Q CA -0.626 55.153 55.803 -0.039 0.000 0.827 270 Q CB 2.767 31.454 28.738 -0.085 0.000 1.386 270 Q HN 0.616 nan 8.270 nan 0.000 0.443 271 W N -0.617 120.055 121.300 -1.047 0.000 3.274 271 W HA 0.805 5.466 4.660 0.001 0.000 0.327 271 W C -1.109 174.702 176.519 -1.180 0.000 1.172 271 W CA -1.067 55.584 57.345 -1.157 0.000 1.217 271 W CB 0.919 29.508 29.460 -1.452 0.000 1.376 271 W HN 0.693 nan 8.180 nan 0.000 0.507 272 G N 1.378 109.715 108.800 -0.772 0.000 2.524 272 G HA2 0.684 4.645 3.960 0.002 0.000 0.310 272 G HA3 0.684 4.645 3.960 0.002 0.000 0.310 272 G C -1.751 173.297 174.900 0.247 0.000 1.279 272 G CA -0.963 44.017 45.100 -0.200 0.000 0.974 272 G HN 1.492 nan 8.290 nan 0.000 0.484 273 V N 2.020 122.187 119.914 0.423 0.000 2.623 273 V HA 0.819 4.940 4.120 0.002 0.000 0.304 273 V C -0.588 175.705 176.094 0.332 0.000 1.054 273 V CA -0.990 61.536 62.300 0.376 0.000 0.882 273 V CB 1.150 33.115 31.823 0.238 0.000 1.002 273 V HN 0.926 nan 8.190 nan 0.000 0.424 274 I N 5.373 126.064 120.570 0.202 0.000 2.603 274 I HA 0.957 5.128 4.170 0.002 0.000 0.300 274 I C -0.354 175.967 176.117 0.340 0.000 1.017 274 I CA -1.026 60.338 61.300 0.107 0.000 1.098 274 I CB 2.076 39.914 38.000 -0.270 0.000 1.279 274 I HN 0.692 nan 8.210 nan 0.000 0.437 275 V N 1.119 121.181 119.914 0.246 0.000 2.823 275 V HA 0.542 4.663 4.120 0.002 0.000 0.312 275 V C -0.272 175.511 176.094 -0.520 0.000 1.072 275 V CA -0.719 61.571 62.300 -0.016 0.000 0.937 275 V CB 1.726 33.607 31.823 0.098 0.000 1.013 275 V HN 0.996 nan 8.190 nan 0.000 0.430 276 E N 2.773 122.184 120.200 -1.314 0.000 2.299 276 E HA 0.197 4.548 4.350 0.002 0.000 0.272 276 E C -0.175 176.128 176.600 -0.496 0.000 1.043 276 E CA -0.310 55.212 56.400 -1.462 0.000 0.895 276 E CB 0.546 29.470 29.700 -1.293 0.000 1.011 276 E HN 0.690 nan 8.360 nan 0.000 0.432 277 K N 5.890 126.090 120.400 -0.334 0.000 2.416 277 K HA 0.128 4.449 4.320 0.002 0.000 0.283 277 K C -2.200 174.357 176.600 -0.071 0.000 1.037 277 K CA -1.486 54.729 56.287 -0.120 0.000 0.995 277 K CB 0.290 32.745 32.500 -0.075 0.000 0.938 277 K HN 0.418 nan 8.250 nan 0.000 0.475 278 P HA 0.033 nan 4.420 nan 0.000 0.267 278 P C -1.244 176.057 177.300 0.001 0.000 1.209 278 P CA -0.196 62.923 63.100 0.033 0.000 0.763 278 P CB 0.410 32.131 31.700 0.034 0.000 0.816 279 K N 2.568 122.976 120.400 0.013 0.000 2.299 279 K HA 0.659 4.980 4.320 0.002 0.000 0.268 279 K C 0.141 176.751 176.600 0.017 0.000 1.075 279 K CA -0.475 55.818 56.287 0.010 0.000 0.936 279 K CB 0.544 33.052 32.500 0.014 0.000 1.228 279 K HN 0.728 nan 8.250 nan 0.000 0.454 280 G N 2.741 111.546 108.800 0.008 0.000 3.313 280 G HA2 0.201 4.162 3.960 0.002 0.000 0.659 280 G HA3 0.201 4.162 3.960 0.002 0.000 0.659 280 G C -0.952 173.947 174.900 -0.002 0.000 1.286 280 G CA -0.890 44.207 45.100 -0.005 0.000 1.077 280 G HN 0.548 nan 8.290 nan 0.000 0.551 281 M N 0.612 120.208 119.600 -0.007 0.000 3.048 281 M HA 0.470 4.951 4.480 0.002 0.000 0.142 281 M C -0.414 175.871 176.300 -0.024 0.000 0.553 281 M CA 0.812 56.102 55.300 -0.017 0.000 1.024 281 M CB 0.498 33.083 32.600 -0.026 0.000 1.155 281 M HN 2.782 nan 8.290 nan 0.000 0.600 286 T N -1.523 113.000 114.554 -0.052 0.000 3.148 286 T HA 0.117 4.468 4.350 0.002 0.000 0.253 286 T C 0.449 175.093 174.700 -0.093 0.000 1.134 286 T CA 1.289 63.343 62.100 -0.077 0.000 1.051 286 T CB -0.585 68.244 68.868 -0.065 0.000 0.959 286 T HN 0.551 nan 8.240 nan 0.000 0.525 287 D N 1.911 122.269 120.400 -0.069 0.000 2.144 287 D HA -0.019 4.622 4.640 0.002 0.000 0.200 287 D C 2.533 178.782 176.300 -0.086 0.000 0.978 287 D CA 1.712 55.674 54.000 -0.063 0.000 0.833 287 D CB -0.450 40.327 40.800 -0.038 0.000 0.961 287 D HN 0.665 nan 8.370 nan 0.000 0.470 288 K N 1.491 121.836 120.400 -0.092 0.000 2.044 288 K HA -0.123 4.198 4.320 0.002 0.000 0.210 288 K C 2.147 178.648 176.600 -0.165 0.000 1.049 288 K CA 1.091 57.316 56.287 -0.104 0.000 0.927 288 K CB -1.181 31.264 32.500 -0.092 0.000 0.713 288 K HN 0.204 nan 8.250 nan 0.000 0.443 289 L N 0.301 121.378 121.223 -0.243 0.000 2.209 289 L HA -0.056 4.285 4.340 0.002 0.000 0.207 289 L C 2.501 179.002 176.870 -0.615 0.000 1.094 289 L CA 1.314 55.883 54.840 -0.452 0.000 0.790 289 L CB -0.244 41.521 42.059 -0.489 0.000 0.932 289 L HN 0.422 nan 8.230 nan 0.000 0.447 290 S N -0.344 115.143 115.700 -0.355 0.000 2.382 290 S HA -0.147 4.324 4.470 0.002 0.000 0.228 290 S C 1.924 176.481 174.600 -0.072 0.000 1.027 290 S CA 0.875 58.963 58.200 -0.185 0.000 0.991 290 S CB -0.178 62.976 63.200 -0.077 0.000 0.823 290 S HN 0.360 nan 8.310 nan 0.000 0.469 291 R N 0.447 120.902 120.500 -0.075 0.000 2.127 291 R HA -0.057 4.283 4.340 0.002 0.000 0.238 291 R C 2.132 178.431 176.300 -0.001 0.000 1.134 291 R CA 1.022 57.111 56.100 -0.018 0.000 0.975 291 R CB -0.566 29.718 30.300 -0.026 0.000 0.865 291 R HN 0.280 nan 8.270 nan 0.000 0.447 292 V N 0.378 120.249 119.914 -0.070 0.000 2.379 292 V HA -0.207 3.914 4.120 0.002 0.000 0.245 292 V C 1.982 178.170 176.094 0.156 0.000 1.044 292 V CA 1.463 63.756 62.300 -0.011 0.000 1.036 292 V CB -0.424 31.335 31.823 -0.106 0.000 0.664 292 V HN 0.141 nan 8.190 nan 0.000 0.453 293 F N 0.640 120.598 119.950 0.015 0.000 2.171 293 F HA -0.137 4.391 4.527 0.002 0.000 0.300 293 F C 2.601 178.429 175.800 0.048 0.000 1.090 293 F CA 1.762 59.776 58.000 0.023 0.000 1.293 293 F CB -1.681 37.318 39.000 -0.002 0.000 1.013 293 F HN 0.151 nan 8.300 nan 0.000 0.486 294 T N -1.027 113.674 114.554 0.246 0.000 2.770 294 T HA -0.142 4.209 4.350 0.002 0.000 0.263 294 T C 1.786 176.591 174.700 0.176 0.000 1.039 294 T CA 1.305 63.518 62.100 0.188 0.000 1.142 294 T CB -0.135 68.820 68.868 0.146 0.000 0.868 294 T HN -0.028 nan 8.240 nan 0.000 0.435 295 E N 0.695 120.986 120.200 0.151 0.000 2.338 295 E HA 0.021 4.372 4.350 0.002 0.000 0.197 295 E C 2.058 178.750 176.600 0.152 0.000 1.007 295 E CA 0.844 57.330 56.400 0.143 0.000 0.849 295 E CB -0.630 29.133 29.700 0.104 0.000 0.774 295 E HN 0.498 nan 8.360 nan 0.000 0.506 296 G N -0.199 108.696 108.800 0.157 0.000 2.408 296 G HA2 -0.149 3.812 3.960 0.002 0.000 0.213 296 G HA3 -0.149 3.812 3.960 0.002 0.000 0.213 296 G C 1.652 176.631 174.900 0.131 0.000 1.177 296 G CA 0.605 45.790 45.100 0.141 0.000 0.802 296 G HN 0.302 nan 8.290 nan 0.000 0.533 297 V N 0.577 120.575 119.914 0.139 0.000 2.343 297 V HA -0.163 3.958 4.120 0.002 0.000 0.247 297 V C 2.621 178.822 176.094 0.178 0.000 1.051 297 V CA 3.067 65.445 62.300 0.131 0.000 1.036 297 V CB -0.514 31.378 31.823 0.115 0.000 0.654 297 V HN 0.327 nan 8.190 nan 0.000 0.451 298 S N 0.892 116.734 115.700 0.237 0.000 2.372 298 S HA -0.345 4.126 4.470 0.002 0.000 0.227 298 S C 2.078 176.821 174.600 0.238 0.000 1.044 298 S CA 2.605 61.013 58.200 0.347 0.000 1.050 298 S CB -0.585 62.860 63.200 0.410 0.000 0.901 298 S HN 0.954 nan 8.310 nan 0.000 0.447 299 K N 0.671 121.174 120.400 0.171 0.000 2.097 299 K HA 0.062 4.383 4.320 0.002 0.000 0.206 299 K C 2.100 178.745 176.600 0.076 0.000 1.049 299 K CA 1.838 58.191 56.287 0.110 0.000 0.933 299 K CB -1.242 31.317 32.500 0.099 0.000 0.717 299 K HN 0.316 nan 8.250 nan 0.000 0.442 300 G N 0.306 109.159 108.800 0.088 0.000 2.446 300 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 300 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 300 G C 1.389 176.309 174.900 0.034 0.000 1.168 300 G CA 0.821 45.960 45.100 0.066 0.000 0.771 300 G HN 0.393 nan 8.290 nan 0.000 0.551 301 F N 0.581 120.449 119.950 -0.137 0.000 2.095 301 F HA -0.050 4.478 4.527 0.001 0.000 0.298 301 F C 2.340 177.907 175.800 -0.389 0.000 1.104 301 F CA 0.875 58.704 58.000 -0.284 0.000 1.232 301 F CB -0.046 38.675 39.000 -0.465 0.000 0.987 301 F HN -0.005 nan 8.300 nan 0.000 0.475 302 L N 1.067 122.117 121.223 -0.289 0.000 2.349 302 L HA -0.227 4.114 4.340 0.002 0.000 0.220 302 L C 2.500 179.178 176.870 -0.320 0.000 1.130 302 L CA 1.736 56.378 54.840 -0.330 0.000 0.791 302 L CB -1.641 40.354 42.059 -0.107 0.000 0.918 302 L HN 0.498 nan 8.230 nan 0.000 0.444 303 Q N -2.019 117.621 119.800 -0.267 0.000 2.187 303 Q HA -0.145 4.195 4.340 0.002 0.000 0.199 303 Q C 1.254 176.934 176.000 -0.532 0.000 0.957 303 Q CA 1.081 56.705 55.803 -0.298 0.000 0.857 303 Q CB -0.258 28.373 28.738 -0.179 0.000 0.929 303 Q HN 0.345 nan 8.270 nan 0.000 0.453 304 D N 1.493 121.466 120.400 -0.713 0.000 2.097 304 D HA -0.109 4.532 4.640 0.002 0.000 0.195 304 D C 2.202 177.676 176.300 -1.377 0.000 0.989 304 D CA 1.336 54.565 54.000 -1.286 0.000 0.827 304 D CB -0.076 39.713 40.800 -1.685 0.000 0.966 304 D HN 0.115 nan 8.370 nan 0.000 0.456 305 V N 1.673 120.997 119.914 -0.982 0.000 2.380 305 V HA -0.220 3.900 4.120 0.002 0.000 0.251 305 V C 2.435 178.367 176.094 -0.269 0.000 1.063 305 V CA 1.520 63.554 62.300 -0.444 0.000 1.055 305 V CB -0.392 31.213 31.823 -0.364 0.000 0.657 305 V HN 0.121 nan 8.190 nan 0.000 0.455 306 E N -0.235 119.799 120.200 -0.278 0.000 2.118 306 E HA -0.172 4.179 4.350 0.002 0.000 0.195 306 E C 2.183 178.751 176.600 -0.053 0.000 0.992 306 E CA 1.193 57.530 56.400 -0.105 0.000 0.804 306 E CB -0.189 29.449 29.700 -0.105 0.000 0.741 306 E HN 0.444 nan 8.360 nan 0.000 0.458 307 I N -0.500 119.919 120.570 -0.251 0.000 2.193 307 I HA -0.223 3.948 4.170 0.002 0.000 0.240 307 I C 2.226 178.320 176.117 -0.039 0.000 1.084 307 I CA 0.744 61.929 61.300 -0.192 0.000 1.365 307 I CB -1.200 36.583 38.000 -0.362 0.000 1.064 307 I HN 0.216 nan 8.210 nan 0.000 0.410 308 W N 1.818 123.032 121.300 -0.144 0.000 2.325 308 W HA -0.186 4.475 4.660 0.001 0.000 0.299 308 W C 2.494 178.937 176.519 -0.126 0.000 1.215 308 W CA 0.804 58.076 57.345 -0.123 0.000 1.244 308 W CB -1.157 28.228 29.460 -0.125 0.000 1.140 308 W HN 0.210 nan 8.180 nan 0.000 0.523 309 K N -1.248 119.158 120.400 0.010 0.000 2.283 309 K HA -0.114 4.207 4.320 0.002 0.000 0.202 309 K C 0.431 176.763 176.600 -0.448 0.000 1.048 309 K CA 0.923 57.055 56.287 -0.259 0.000 0.948 309 K CB -0.182 32.067 32.500 -0.418 0.000 0.742 309 K HN 0.128 nan 8.250 nan 0.000 0.458 310 H N 0.240 119.317 119.070 0.012 0.000 2.535 310 H HA 0.188 4.745 4.556 0.002 0.000 0.232 310 H C -0.894 174.431 175.328 -0.005 0.000 1.405 310 H CA -0.272 55.772 56.048 -0.006 0.000 1.224 310 H CB 0.186 29.930 29.762 -0.029 0.000 1.763 310 H HN 0.100 nan 8.280 nan 0.000 0.529 311 K N -0.481 119.966 120.400 0.078 0.000 2.568 311 K HA 0.446 4.767 4.320 0.002 0.000 0.273 311 K C -1.448 175.172 176.600 0.033 0.000 0.951 311 K CA -0.628 55.692 56.287 0.055 0.000 0.854 311 K CB 2.748 35.285 32.500 0.061 0.000 1.424 311 K HN 0.006 nan 8.250 nan 0.000 0.427 312 T N 0.155 114.718 114.554 0.015 0.000 2.948 312 T HA 0.383 4.734 4.350 0.002 0.000 0.285 312 T C -0.894 173.797 174.700 -0.015 0.000 1.019 312 T CA -0.866 61.235 62.100 0.000 0.000 1.013 312 T CB 1.116 69.982 68.868 -0.003 0.000 1.117 312 T HN 0.592 nan 8.240 nan 0.000 0.533 313 R N 2.495 122.977 120.500 -0.031 0.000 2.404 313 R HA 0.426 4.767 4.340 0.002 0.000 0.291 313 R C -0.607 175.670 176.300 -0.038 0.000 1.025 313 R CA -0.593 55.477 56.100 -0.049 0.000 0.991 313 R CB 0.340 30.597 30.300 -0.072 0.000 1.053 313 R HN 0.484 nan 8.270 nan 0.000 0.479 314 I N 4.291 124.838 120.570 -0.038 0.000 2.307 314 I HA 0.053 4.224 4.170 0.002 0.000 0.289 314 I C 0.622 176.725 176.117 -0.023 0.000 1.021 314 I CA -0.162 61.120 61.300 -0.028 0.000 1.224 314 I CB 1.131 39.114 38.000 -0.028 0.000 1.376 314 I HN 0.787 nan 8.210 nan 0.000 0.470 315 D N 4.645 125.036 120.400 -0.015 0.000 2.149 315 D HA -0.139 4.502 4.640 0.002 0.000 0.201 315 D C 0.827 177.147 176.300 0.033 0.000 0.972 315 D CA 1.393 55.392 54.000 -0.002 0.000 0.835 315 D CB 0.361 41.155 40.800 -0.010 0.000 0.966 315 D HN 0.397 nan 8.370 nan 0.000 0.476 316 N N 0.320 119.039 118.700 0.033 0.000 2.918 316 N HA 0.232 4.973 4.740 0.002 0.000 0.270 316 N C -2.679 172.859 175.510 0.047 0.000 1.536 316 N CA -1.500 51.589 53.050 0.064 0.000 0.877 316 N CB 0.809 39.319 38.487 0.040 0.000 1.190 316 N HN 0.030 nan 8.380 nan 0.000 0.492 317 P HA 0.129 nan 4.420 nan 0.000 0.275 317 P C -0.060 177.234 177.300 -0.011 0.000 1.228 317 P CA -0.421 62.670 63.100 -0.015 0.000 0.786 317 P CB 1.378 33.038 31.700 -0.068 0.000 0.927 318 L N 3.068 124.279 121.223 -0.020 0.000 2.385 318 L HA 0.218 4.559 4.340 0.002 0.000 0.281 318 L C -0.094 176.748 176.870 -0.046 0.000 1.106 318 L CA -0.211 54.617 54.840 -0.021 0.000 0.856 318 L CB -0.216 41.829 42.059 -0.023 0.000 1.186 318 L HN 0.268 nan 8.230 nan 0.000 0.453 319 L N 5.390 126.584 121.223 -0.049 0.000 2.346 319 L HA 0.569 4.910 4.340 0.002 0.000 0.274 319 L C -0.030 176.813 176.870 -0.046 0.000 1.007 319 L CA -0.872 53.922 54.840 -0.077 0.000 0.818 319 L CB 2.074 44.049 42.059 -0.141 0.000 1.284 319 L HN 0.357 nan 8.230 nan 0.000 0.424 320 V N -0.837 119.047 119.914 -0.049 0.000 3.096 320 V HA 0.367 4.488 4.120 0.002 0.000 0.319 320 V C 0.979 177.055 176.094 -0.030 0.000 1.082 320 V CA -0.471 61.806 62.300 -0.039 0.000 1.022 320 V CB 1.618 33.411 31.823 -0.051 0.000 1.103 320 V HN 0.925 nan 8.190 nan 0.000 0.455 321 E N 0.207 120.395 120.200 -0.020 0.000 2.097 321 E HA -0.270 4.081 4.350 0.002 0.000 0.196 321 E C 1.697 178.291 176.600 -0.011 0.000 1.000 321 E CA 2.245 58.641 56.400 -0.006 0.000 0.804 321 E CB 0.039 29.734 29.700 -0.008 0.000 0.740 321 E HN 0.919 nan 8.360 nan 0.000 0.454 322 E N 0.774 120.954 120.200 -0.034 0.000 2.401 322 E HA -0.154 4.197 4.350 0.002 0.000 0.199 322 E C 1.347 177.923 176.600 -0.040 0.000 1.023 322 E CA 0.918 57.292 56.400 -0.043 0.000 0.859 322 E CB -0.034 29.628 29.700 -0.062 0.000 0.780 322 E HN 0.341 nan 8.360 nan 0.000 0.523 323 D N -0.366 120.015 120.400 -0.033 0.000 2.219 323 D HA -0.050 4.591 4.640 0.002 0.000 0.205 323 D C 1.398 177.701 176.300 0.004 0.000 0.970 323 D CA 1.175 55.155 54.000 -0.034 0.000 0.851 323 D CB -0.016 40.745 40.800 -0.065 0.000 0.943 323 D HN 0.253 nan 8.370 nan 0.000 0.488 324 G N 0.963 109.786 108.800 0.038 0.000 2.536 324 G HA2 -0.289 3.672 3.960 0.002 0.000 0.277 324 G HA3 -0.289 3.672 3.960 0.002 0.000 0.277 324 G C 0.499 175.502 174.900 0.171 0.000 1.155 324 G CA 0.489 45.663 45.100 0.123 0.000 0.960 324 G HN 0.553 nan 8.290 nan 0.000 0.544 325 A N -0.320 122.664 122.820 0.273 0.000 2.842 325 A HA 0.686 5.007 4.320 0.002 0.000 0.298 325 A C 1.827 179.555 177.584 0.240 0.000 1.293 325 A CA 1.119 53.363 52.037 0.345 0.000 0.959 325 A CB 0.105 19.483 19.000 0.629 0.000 1.119 325 A HN 1.424 nan 8.150 nan 0.000 0.564 326 V N -0.733 119.218 119.914 0.062 0.000 2.282 326 V HA -0.325 3.796 4.120 0.002 0.000 0.249 326 V C 2.184 178.264 176.094 -0.023 0.000 1.057 326 V CA 2.308 64.581 62.300 -0.045 0.000 1.032 326 V CB -1.024 30.669 31.823 -0.217 0.000 0.645 326 V HN 0.772 nan 8.190 nan 0.000 0.447 327 Y N 0.256 120.575 120.300 0.033 0.000 2.242 327 Y HA -0.183 4.367 4.550 0.001 0.000 0.291 327 Y C 2.604 178.484 175.900 -0.032 0.000 1.137 327 Y CA 1.266 59.363 58.100 -0.004 0.000 1.181 327 Y CB -0.738 37.715 38.460 -0.011 0.000 0.989 327 Y HN 0.294 nan 8.280 nan 0.000 0.527 328 Q N -0.414 119.449 119.800 0.105 0.000 2.187 328 Q HA -0.076 4.265 4.340 0.002 0.000 0.199 328 Q C 2.355 178.336 176.000 -0.032 0.000 0.957 328 Q CA 0.726 56.506 55.803 -0.039 0.000 0.857 328 Q CB -0.376 28.082 28.738 -0.466 0.000 0.929 328 Q HN 0.410 nan 8.270 nan 0.000 0.453 329 L N 0.377 121.523 121.223 -0.128 0.000 2.027 329 L HA -0.180 4.161 4.340 0.002 0.000 0.206 329 L C 1.920 178.777 176.870 -0.021 0.000 1.074 329 L CA 1.698 56.260 54.840 -0.464 0.000 0.745 329 L CB -0.135 41.724 42.059 -0.333 0.000 0.898 329 L HN 0.225 nan 8.230 nan 0.000 0.433 330 R N -0.416 120.109 120.500 0.041 0.000 2.081 330 R HA -0.205 4.136 4.340 0.002 0.000 0.235 330 R C 2.371 178.742 176.300 0.119 0.000 1.131 330 R CA 1.718 57.880 56.100 0.102 0.000 0.960 330 R CB -0.459 29.891 30.300 0.084 0.000 0.856 330 R HN 0.432 nan 8.270 nan 0.000 0.436 331 R N 0.332 120.882 120.500 0.084 0.000 2.105 331 R HA -0.219 4.121 4.340 0.002 0.000 0.239 331 R C 1.983 178.313 176.300 0.050 0.000 1.135 331 R CA 1.917 58.047 56.100 0.049 0.000 0.967 331 R CB -0.578 29.739 30.300 0.028 0.000 0.861 331 R HN 0.404 nan 8.270 nan 0.000 0.442 332 W N 0.708 121.965 121.300 -0.072 0.000 2.355 332 W HA -0.259 4.402 4.660 0.001 0.000 0.309 332 W C 1.893 178.396 176.519 -0.027 0.000 1.206 332 W CA 1.625 58.928 57.345 -0.071 0.000 1.284 332 W CB -0.613 28.747 29.460 -0.167 0.000 1.145 332 W HN 0.185 nan 8.180 nan 0.000 0.502 333 Y N 1.567 121.758 120.300 -0.183 0.000 2.314 333 Y HA -0.092 4.459 4.550 0.001 0.000 0.293 333 Y C 2.305 178.158 175.900 -0.079 0.000 1.129 333 Y CA 2.284 60.260 58.100 -0.205 0.000 1.201 333 Y CB -0.684 37.833 38.460 0.094 0.000 0.999 333 Y HN 0.089 nan 8.280 nan 0.000 0.541 334 E N 0.141 120.281 120.200 -0.100 0.000 2.187 334 E HA -0.363 3.988 4.350 0.002 0.000 0.199 334 E C 2.179 178.651 176.600 -0.213 0.000 1.004 334 E CA 1.583 57.909 56.400 -0.124 0.000 0.813 334 E CB -0.160 29.487 29.700 -0.087 0.000 0.736 334 E HN 0.778 nan 8.360 nan 0.000 0.468 335 Q N -0.194 119.318 119.800 -0.480 0.000 2.197 335 Q HA -0.208 4.133 4.340 0.002 0.000 0.207 335 Q C 1.451 177.118 176.000 -0.554 0.000 0.984 335 Q CA 1.619 57.074 55.803 -0.580 0.000 0.869 335 Q CB -0.474 27.761 28.738 -0.839 0.000 0.906 335 Q HN 0.299 nan 8.270 nan 0.000 0.426 336 F N -0.979 118.787 119.950 -0.306 0.000 2.802 336 F HA 0.094 4.621 4.527 0.001 0.000 0.300 336 F C 0.658 176.148 175.800 -0.517 0.000 1.168 336 F CA 0.337 58.090 58.000 -0.412 0.000 1.433 336 F CB 0.020 38.676 39.000 -0.573 0.000 1.115 336 F HN 0.043 nan 8.300 nan 0.000 0.582 337 Y N -1.161 119.043 120.300 -0.160 0.000 2.500 337 Y HA 0.288 4.839 4.550 0.001 0.000 0.246 337 Y C 0.575 176.392 175.900 -0.138 0.000 1.146 337 Y CA -0.942 57.072 58.100 -0.143 0.000 1.230 337 Y CB 0.428 38.785 38.460 -0.173 0.000 1.214 337 Y HN -0.170 nan 8.280 nan 0.000 0.526 338 V N -2.938 116.962 119.914 -0.024 0.000 2.769 338 V HA 0.489 4.610 4.120 0.002 0.000 0.312 338 V C -0.238 175.825 176.094 -0.052 0.000 1.058 338 V CA -1.320 60.954 62.300 -0.043 0.000 0.952 338 V CB 1.458 33.249 31.823 -0.054 0.000 1.019 338 V HN -0.135 nan 8.190 nan 0.000 0.445 339 D N 1.887 122.267 120.400 -0.033 0.000 2.525 339 D HA 0.064 4.705 4.640 0.002 0.000 0.235 339 D C 1.316 177.600 176.300 -0.026 0.000 1.137 339 D CA 0.293 54.282 54.000 -0.018 0.000 0.868 339 D CB 1.579 42.376 40.800 -0.006 0.000 1.180 339 D HN 0.421 nan 8.370 nan 0.000 0.465 340 V N 2.616 122.521 119.914 -0.015 0.000 2.453 340 V HA -0.310 3.810 4.120 0.002 0.000 0.252 340 V C 2.205 178.290 176.094 -0.016 0.000 1.068 340 V CA 2.436 64.728 62.300 -0.014 0.000 1.070 340 V CB -0.504 31.325 31.823 0.008 0.000 0.664 340 V HN 0.747 nan 8.190 nan 0.000 0.461 341 A N -0.868 121.944 122.820 -0.013 0.000 2.119 341 A HA -0.130 4.191 4.320 0.002 0.000 0.217 341 A C 1.638 179.213 177.584 -0.015 0.000 1.153 341 A CA 1.454 53.484 52.037 -0.011 0.000 0.692 341 A CB -0.261 18.734 19.000 -0.008 0.000 0.799 341 A HN 0.560 nan 8.150 nan 0.000 0.458 342 D N -0.471 119.915 120.400 -0.023 0.000 2.363 342 D HA 0.212 4.853 4.640 0.002 0.000 0.214 342 D C 0.121 176.399 176.300 -0.037 0.000 1.093 342 D CA -0.066 53.919 54.000 -0.026 0.000 0.837 342 D CB 0.104 40.888 40.800 -0.027 0.000 0.948 342 D HN 0.416 nan 8.370 nan 0.000 0.507 343 I N 1.732 122.276 120.570 -0.044 0.000 2.556 343 I HA -0.039 4.132 4.170 0.002 0.000 0.284 343 I C 0.863 176.960 176.117 -0.034 0.000 1.114 343 I CA 0.099 61.363 61.300 -0.060 0.000 1.418 343 I CB 0.565 38.522 38.000 -0.072 0.000 1.394 343 I HN -0.439 nan 8.210 nan 0.000 0.552 344 K N 7.998 128.378 120.400 -0.035 0.000 2.205 344 K HA 0.247 4.568 4.320 0.002 0.000 0.279 344 K C -1.655 174.948 176.600 0.006 0.000 1.027 344 K CA -1.646 54.633 56.287 -0.014 0.000 0.932 344 K CB 0.997 33.486 32.500 -0.017 0.000 1.032 344 K HN 0.200 nan 8.250 nan 0.000 0.466 345 P HA -0.253 nan 4.420 nan 0.000 0.218 345 P C 1.004 178.343 177.300 0.065 0.000 1.154 345 P CA 1.529 64.656 63.100 0.045 0.000 0.872 345 P CB 0.296 32.023 31.700 0.045 0.000 0.790 346 E N -0.739 119.494 120.200 0.054 0.000 2.435 346 E HA -0.069 4.281 4.350 0.002 0.000 0.195 346 E C 1.657 178.307 176.600 0.084 0.000 1.029 346 E CA 0.682 57.126 56.400 0.074 0.000 0.865 346 E CB -0.978 28.754 29.700 0.053 0.000 0.833 346 E HN 0.316 nan 8.360 nan 0.000 0.510 347 M N 0.296 119.927 119.600 0.051 0.000 2.296 347 M HA -0.042 4.439 4.480 0.002 0.000 0.265 347 M C 1.747 178.127 176.300 0.133 0.000 1.064 347 M CA 0.989 56.314 55.300 0.041 0.000 1.109 347 M CB 0.296 32.853 32.600 -0.072 0.000 1.396 347 M HN -0.002 nan 8.290 nan 0.000 0.430 348 V N -1.701 118.300 119.914 0.145 0.000 3.480 348 V HA 0.093 4.214 4.120 0.002 0.000 0.263 348 V C 0.449 176.679 176.094 0.226 0.000 1.442 348 V CA 0.127 62.538 62.300 0.187 0.000 1.053 348 V CB 0.560 32.435 31.823 0.086 0.000 0.846 348 V HN 0.152 nan 8.190 nan 0.000 0.440 349 E N 1.422 121.739 120.200 0.195 0.000 2.390 349 E HA 0.129 4.480 4.350 0.002 0.000 0.261 349 E C 0.246 176.993 176.600 0.245 0.000 1.076 349 E CA -0.200 56.314 56.400 0.190 0.000 0.905 349 E CB 0.472 30.266 29.700 0.157 0.000 0.984 349 E HN 0.237 nan 8.360 nan 0.000 0.427 350 R N 1.779 122.401 120.500 0.203 0.000 2.486 350 R HA -0.024 4.317 4.340 0.002 0.000 0.303 350 R C -0.803 175.641 176.300 0.240 0.000 0.958 350 R CA 0.383 56.599 56.100 0.194 0.000 1.077 350 R CB -0.107 30.262 30.300 0.116 0.000 0.921 350 R HN 0.328 nan 8.270 nan 0.000 0.406 351 F N 3.693 123.692 119.950 0.082 0.000 2.529 351 F HA 0.364 4.892 4.527 0.002 0.000 0.320 351 F C -0.993 174.726 175.800 -0.136 0.000 1.118 351 F CA -0.568 57.448 58.000 0.027 0.000 0.915 351 F CB 1.683 40.768 39.000 0.141 0.000 1.161 351 F HN 0.522 nan 8.300 nan 0.000 0.445 352 E N 6.584 126.274 120.200 -0.849 0.000 2.288 352 E HA 0.608 4.959 4.350 0.002 0.000 0.268 352 E C -1.500 174.613 176.600 -0.811 0.000 0.885 352 E CA -0.999 55.005 56.400 -0.661 0.000 0.767 352 E CB 3.343 32.836 29.700 -0.346 0.000 1.220 352 E HN 0.663 nan 8.360 nan 0.000 0.427 353 I N 1.409 121.701 120.570 -0.464 0.000 2.610 353 I HA 0.207 4.378 4.170 0.002 0.000 0.289 353 I C -1.385 174.670 176.117 -0.104 0.000 1.163 353 I CA -0.471 60.681 61.300 -0.247 0.000 1.044 353 I CB 1.712 39.677 38.000 -0.058 0.000 1.251 353 I HN 0.584 nan 8.210 nan 0.000 0.424 354 E N 6.585 126.744 120.200 -0.068 0.000 2.227 354 E HA 0.440 4.791 4.350 0.002 0.000 0.282 354 E C -1.534 175.089 176.600 0.038 0.000 1.015 354 E CA -0.617 55.762 56.400 -0.035 0.000 0.823 354 E CB 1.673 31.353 29.700 -0.033 0.000 1.081 354 E HN 0.448 nan 8.360 nan 0.000 0.396 355 V N 4.434 124.417 119.914 0.116 0.000 2.432 355 V HA 0.040 4.161 4.120 0.002 0.000 0.275 355 V C 0.032 176.164 176.094 0.063 0.000 1.043 355 V CA -0.645 61.721 62.300 0.110 0.000 0.925 355 V CB 1.331 33.227 31.823 0.121 0.000 0.985 355 V HN 0.743 nan 8.190 nan 0.000 0.466 356 D N 3.751 124.172 120.400 0.034 0.000 2.382 356 D HA 0.058 4.699 4.640 0.002 0.000 0.259 356 D C 1.185 177.491 176.300 0.010 0.000 1.224 356 D CA 0.428 54.443 54.000 0.025 0.000 0.894 356 D CB 1.341 42.147 40.800 0.009 0.000 1.127 356 D HN 0.754 nan 8.370 nan 0.000 0.487 357 T N 0.479 115.056 114.554 0.038 0.000 3.054 357 T HA 0.126 4.477 4.350 0.002 0.000 0.255 357 T C 1.475 176.171 174.700 -0.006 0.000 1.035 357 T CA -0.151 61.969 62.100 0.034 0.000 0.941 357 T CB 0.086 69.038 68.868 0.141 0.000 1.026 357 T HN 0.233 nan 8.240 nan 0.000 0.533 358 K N 1.555 121.953 120.400 -0.003 0.000 2.002 358 K HA -0.062 4.259 4.320 0.002 0.000 0.209 358 K C 2.569 179.131 176.600 -0.064 0.000 1.048 358 K CA 1.445 57.725 56.287 -0.012 0.000 0.930 358 K CB -0.094 32.408 32.500 0.004 0.000 0.714 358 K HN 0.428 nan 8.250 nan 0.000 0.438 359 R N 0.413 120.854 120.500 -0.099 0.000 2.081 359 R HA -0.095 4.246 4.340 0.002 0.000 0.235 359 R C 2.405 178.557 176.300 -0.247 0.000 1.131 359 R CA 1.296 57.314 56.100 -0.137 0.000 0.960 359 R CB -0.512 29.709 30.300 -0.131 0.000 0.856 359 R HN 0.150 nan 8.270 nan 0.000 0.436 360 A N 1.884 124.458 122.820 -0.409 0.000 1.877 360 A HA -0.181 4.140 4.320 0.002 0.000 0.216 360 A C 1.951 179.010 177.584 -0.876 0.000 1.186 360 A CA 1.458 52.944 52.037 -0.919 0.000 0.620 360 A CB -0.571 17.699 19.000 -1.216 0.000 0.822 360 A HN 0.284 nan 8.150 nan 0.000 0.443 361 N N 0.106 118.607 118.700 -0.332 0.000 2.166 361 N HA -0.185 4.555 4.740 0.002 0.000 0.186 361 N C 1.867 177.374 175.510 -0.005 0.000 1.019 361 N CA 1.678 54.737 53.050 0.016 0.000 0.856 361 N CB -0.268 38.291 38.487 0.121 0.000 0.993 361 N HN 0.849 nan 8.380 nan 0.000 0.426 362 E N 0.064 120.232 120.200 -0.054 0.000 2.106 362 E HA -0.186 4.165 4.350 0.002 0.000 0.192 362 E C 1.927 178.504 176.600 -0.037 0.000 0.984 362 E CA 0.693 57.077 56.400 -0.027 0.000 0.806 362 E CB -0.744 28.946 29.700 -0.017 0.000 0.750 362 E HN 0.288 nan 8.360 nan 0.000 0.458 363 F N 1.193 121.002 119.950 -0.234 0.000 2.126 363 F HA -0.172 4.356 4.527 0.001 0.000 0.299 363 F C 1.766 177.479 175.800 -0.145 0.000 1.096 363 F CA 1.551 59.407 58.000 -0.239 0.000 1.255 363 F CB -0.150 38.612 39.000 -0.396 0.000 0.997 363 F HN 0.052 nan 8.300 nan 0.000 0.479 364 W N 0.761 121.902 121.300 -0.265 0.000 2.453 364 W HA -0.020 4.641 4.660 0.001 0.000 0.289 364 W C 2.301 178.664 176.519 -0.259 0.000 1.215 364 W CA 1.140 58.186 57.345 -0.498 0.000 1.297 364 W CB -1.636 27.355 29.460 -0.781 0.000 1.113 364 W HN 0.115 nan 8.180 nan 0.000 0.551 365 N N 0.383 119.127 118.700 0.074 0.000 2.120 365 N HA -0.137 4.604 4.740 0.002 0.000 0.188 365 N C 1.969 177.468 175.510 -0.019 0.000 1.024 365 N CA 1.879 54.961 53.050 0.053 0.000 0.852 365 N CB -0.478 38.040 38.487 0.052 0.000 1.003 365 N HN -0.060 nan 8.380 nan 0.000 0.424 366 A N 1.073 123.833 122.820 -0.100 0.000 1.908 366 A HA -0.252 4.069 4.320 0.002 0.000 0.218 366 A C 2.080 179.565 177.584 -0.165 0.000 1.181 366 A CA 1.583 53.537 52.037 -0.139 0.000 0.627 366 A CB -0.552 18.340 19.000 -0.181 0.000 0.818 366 A HN 0.400 nan 8.150 nan 0.000 0.445 367 E N -0.381 119.661 120.200 -0.263 0.000 2.072 367 E HA -0.092 4.259 4.350 0.002 0.000 0.190 367 E C 1.933 178.540 176.600 0.012 0.000 0.982 367 E CA 1.136 57.441 56.400 -0.158 0.000 0.803 367 E CB -0.082 29.492 29.700 -0.210 0.000 0.755 367 E HN 0.321 nan 8.360 nan 0.000 0.453 368 V N 1.783 121.741 119.914 0.073 0.000 2.287 368 V HA -0.251 3.870 4.120 0.002 0.000 0.248 368 V C 2.409 178.526 176.094 0.039 0.000 1.053 368 V CA 1.953 64.307 62.300 0.090 0.000 1.027 368 V CB -0.515 31.382 31.823 0.122 0.000 0.646 368 V HN 0.259 nan 8.190 nan 0.000 0.447 369 E N 0.202 120.413 120.200 0.020 0.000 2.038 369 E HA -0.249 4.102 4.350 0.002 0.000 0.195 369 E C 2.228 178.831 176.600 0.004 0.000 1.000 369 E CA 1.537 57.943 56.400 0.010 0.000 0.803 369 E CB -0.395 29.307 29.700 0.003 0.000 0.750 369 E HN 0.529 nan 8.360 nan 0.000 0.448 370 K N 0.372 120.768 120.400 -0.008 0.000 2.127 370 K HA -0.178 4.143 4.320 0.002 0.000 0.208 370 K C 1.767 178.372 176.600 0.009 0.000 1.047 370 K CA 1.536 57.821 56.287 -0.003 0.000 0.927 370 K CB 0.049 32.540 32.500 -0.014 0.000 0.716 370 K HN 0.007 nan 8.250 nan 0.000 0.450 371 N N 0.422 119.132 118.700 0.015 0.000 2.207 371 N HA -0.093 4.648 4.740 0.002 0.000 0.182 371 N C 1.499 177.014 175.510 0.008 0.000 1.020 371 N CA 1.166 54.225 53.050 0.016 0.000 0.858 371 N CB -0.089 38.410 38.487 0.019 0.000 0.991 371 N HN 0.335 nan 8.380 nan 0.000 0.427 372 L N -1.619 119.610 121.223 0.009 0.000 2.591 372 L HA 0.333 4.674 4.340 0.002 0.000 0.228 372 L C 0.947 177.822 176.870 0.008 0.000 1.133 372 L CA 0.530 55.374 54.840 0.007 0.000 0.880 372 L CB -0.209 41.855 42.059 0.008 0.000 1.033 372 L HN -0.190 nan 8.230 nan 0.000 0.450 373 K N 1.003 121.408 120.400 0.008 0.000 2.665 373 K HA 0.134 4.455 4.320 0.002 0.000 0.196 373 K C 0.234 176.838 176.600 0.007 0.000 1.021 373 K CA -0.018 56.273 56.287 0.008 0.000 1.066 373 K CB -0.100 32.404 32.500 0.008 0.000 0.849 373 K HN 0.404 nan 8.250 nan 0.000 0.500 374 S N 0.000 115.703 115.700 0.005 0.000 2.498 374 S HA 0.000 4.471 4.470 0.002 0.000 0.327 374 S CA 0.000 58.202 58.200 0.003 0.000 1.107 374 S CB 0.000 63.203 63.200 0.004 0.000 0.593 374 S HN 0.000 nan 8.310 nan 0.000 0.517