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 3ejx_1_F DATA FIRST_RESID 11 DATA SEQUENCE EKFSPASFLD KKETGVLHFV KYHGLGNDFI LVDNRDSSEP KITQEQAAKL DATA SEQUENCE CDRNFGVGAD GVIFAMPGVN GTDYAMRIFN SDGSEPEMCG NGVRCFARFI DATA SEQUENCE AELENLQGKH SFTIHTGAGL IVPEIQDDGQ VKVDMGTPIL KAQDVPTKLS DATA SEQUENCE GNKGEAVVEA ELVVDGVSWN VTCVSMGNPH CITFGKKGGP NLKVDDLNLP DATA SEQUENCE EIGPKFEHHE MFPARTNTEF VEVLSRSHLK MRVWERGAGA TLACGTGACA DATA SEQUENCE LVVAAVLEGR ADRKCTVDLP GGPLEIEWKQ EDNHIYMTGP AEAVFYGSAL DATA SEQUENCE L 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.633 176.600 0.055 0.000 1.382 11 E CA 0.000 56.423 56.400 0.039 0.000 0.976 11 E CB 0.000 29.724 29.700 0.040 0.000 0.812 12 K N 2.804 123.238 120.400 0.057 0.000 2.138 12 K HA 0.312 4.634 4.320 0.004 0.000 0.263 12 K C -0.517 176.151 176.600 0.113 0.000 0.965 12 K CA -0.586 55.751 56.287 0.083 0.000 0.868 12 K CB 0.730 33.266 32.500 0.060 0.000 1.083 12 K HN 0.470 nan 8.250 nan 0.000 0.443 13 F N 1.785 121.733 119.950 -0.002 0.000 2.502 13 F HA 0.038 4.568 4.527 0.005 0.000 0.371 13 F C 0.281 176.084 175.800 0.005 0.000 1.083 13 F CA 0.489 58.484 58.000 -0.008 0.000 1.174 13 F CB 0.559 39.550 39.000 -0.016 0.000 1.096 13 F HN 0.297 nan 8.300 nan 0.000 0.545 14 S N 7.961 123.411 115.700 -0.418 0.000 2.496 14 S HA 0.376 4.848 4.470 0.004 0.000 0.221 14 S C -1.902 172.509 174.600 -0.315 0.000 1.260 14 S CA -1.137 56.902 58.200 -0.268 0.000 1.181 14 S CB 0.979 64.124 63.200 -0.091 0.000 1.136 14 S HN 0.483 nan 8.310 nan 0.000 0.467 15 P HA -0.034 nan 4.420 nan 0.000 0.216 15 P C 1.531 178.830 177.300 -0.001 0.000 1.150 15 P CA 1.331 64.320 63.100 -0.184 0.000 0.837 15 P CB 0.169 31.792 31.700 -0.127 0.000 0.786 16 A N -0.599 122.204 122.820 -0.028 0.000 1.858 16 A HA -0.193 4.129 4.320 0.004 0.000 0.216 16 A C 2.373 179.951 177.584 -0.010 0.000 1.190 16 A CA 2.323 54.354 52.037 -0.010 0.000 0.617 16 A CB -1.536 17.455 19.000 -0.014 0.000 0.827 16 A HN 0.124 nan 8.150 nan 0.000 0.443 17 S N -0.954 114.739 115.700 -0.011 0.000 2.359 17 S HA -0.157 4.315 4.470 0.004 0.000 0.224 17 S C 1.678 176.285 174.600 0.012 0.000 1.035 17 S CA 1.531 59.727 58.200 -0.006 0.000 1.018 17 S CB -0.583 62.615 63.200 -0.003 0.000 0.876 17 S HN 0.625 nan 8.310 nan 0.000 0.448 18 F N 2.284 122.172 119.950 -0.102 0.000 2.065 18 F HA -0.149 4.381 4.527 0.005 0.000 0.298 18 F C 1.797 177.560 175.800 -0.062 0.000 1.112 18 F CA 1.209 59.156 58.000 -0.090 0.000 1.212 18 F CB -0.567 38.357 39.000 -0.128 0.000 0.975 18 F HN 0.081 nan 8.300 nan 0.000 0.476 19 L N 0.644 121.729 121.223 -0.230 0.000 2.093 19 L HA -0.179 4.164 4.340 0.004 0.000 0.208 19 L C 2.196 178.926 176.870 -0.232 0.000 1.085 19 L CA 1.619 56.274 54.840 -0.309 0.000 0.755 19 L CB -1.343 40.662 42.059 -0.089 0.000 0.904 19 L HN 0.156 nan 8.230 nan 0.000 0.435 20 D N 0.209 120.524 120.400 -0.142 0.000 2.084 20 D HA -0.194 4.449 4.640 0.004 0.000 0.194 20 D C 2.125 178.349 176.300 -0.127 0.000 0.990 20 D CA 1.916 55.854 54.000 -0.104 0.000 0.826 20 D CB -0.023 40.736 40.800 -0.067 0.000 0.971 20 D HN 0.307 nan 8.370 nan 0.000 0.453 21 K N 1.289 121.605 120.400 -0.140 0.000 2.589 21 K HA -0.138 4.184 4.320 0.004 0.000 0.195 21 K C 1.095 177.595 176.600 -0.167 0.000 1.042 21 K CA 0.988 57.198 56.287 -0.128 0.000 0.940 21 K CB -0.632 nan 32.500 nan 0.000 0.776 21 K HN -0.016 nan 8.250 nan 0.000 0.487 22 K N 1.581 121.844 120.400 -0.229 0.000 2.155 22 K HA 0.184 4.506 4.320 0.004 0.000 0.240 22 K C 0.501 177.031 176.600 -0.117 0.000 1.193 22 K CA 0.414 56.575 56.287 -0.211 0.000 1.104 22 K CB -0.466 31.866 32.500 -0.280 0.000 1.558 22 K HN 0.598 nan 8.250 nan 0.000 0.313 23 E N 2.220 122.371 120.200 -0.082 0.000 0.917 23 E HA -0.229 4.124 4.350 0.004 0.000 0.170 23 E C 0.818 177.397 176.600 -0.034 0.000 0.597 23 E CA 1.226 57.598 56.400 -0.047 0.000 0.322 23 E CB -1.767 nan 29.700 nan 0.000 1.065 23 E HN 0.586 nan 8.360 nan 0.000 0.229 24 T N -0.729 113.802 114.554 -0.038 0.000 2.317 24 T HA -0.046 4.306 4.350 0.004 0.000 0.105 24 T C 1.367 176.061 174.700 -0.010 0.000 1.975 24 T CA 1.265 63.351 62.100 -0.024 0.000 0.962 24 T CB -0.473 68.383 68.868 -0.020 0.000 0.855 24 T HN 1.248 nan 8.240 nan 0.000 0.362 25 G N -0.861 107.938 108.800 -0.002 0.000 2.795 25 G HA2 0.582 4.544 3.960 0.004 0.000 0.267 25 G HA3 0.582 4.544 3.960 0.004 0.000 0.267 25 G C -1.428 173.469 174.900 -0.005 0.000 1.362 25 G CA -0.597 44.505 45.100 0.003 0.000 1.048 25 G HN 0.637 nan 8.290 nan 0.000 0.547 26 V N -0.258 119.644 119.914 -0.021 0.000 2.888 26 V HA 0.491 4.614 4.120 0.004 0.000 0.309 26 V C -1.249 174.768 176.094 -0.130 0.000 1.114 26 V CA -0.596 61.657 62.300 -0.078 0.000 0.940 26 V CB 1.879 33.624 31.823 -0.129 0.000 1.021 26 V HN 0.698 nan 8.190 nan 0.000 0.426 27 L N 4.186 125.351 121.223 -0.096 0.000 2.333 27 L HA 0.647 4.990 4.340 0.004 0.000 0.280 27 L C -0.479 176.400 176.870 0.014 0.000 1.004 27 L CA 0.087 54.920 54.840 -0.012 0.000 0.820 27 L CB 1.232 43.345 42.059 0.089 0.000 1.247 27 L HN 0.649 nan 8.230 nan 0.000 0.416 28 H N 5.818 125.021 119.070 0.222 0.000 2.502 28 H HA 0.581 5.140 4.556 0.005 0.000 0.327 28 H C -0.792 174.676 175.328 0.233 0.000 1.099 28 H CA 0.098 56.244 56.048 0.162 0.000 1.323 28 H CB 1.150 30.957 29.762 0.076 0.000 1.450 28 H HN 0.650 nan 8.280 nan 0.000 0.502 29 F N -0.734 119.302 119.950 0.142 0.000 2.779 29 F HA 0.596 5.125 4.527 0.004 0.000 0.316 29 F C -1.854 173.946 175.800 0.001 0.000 1.164 29 F CA -1.100 56.913 58.000 0.021 0.000 0.924 29 F CB 0.676 39.634 39.000 -0.070 0.000 1.348 29 F HN 0.135 nan 8.300 nan 0.000 0.467 30 V N 1.488 121.405 119.914 0.007 0.000 2.638 30 V HA 0.513 4.635 4.120 0.004 0.000 0.306 30 V C -0.820 175.212 176.094 -0.103 0.000 1.052 30 V CA -0.846 61.376 62.300 -0.130 0.000 0.885 30 V CB 1.726 33.552 31.823 0.006 0.000 0.999 30 V HN 0.784 nan 8.190 nan 0.000 0.424 31 K N 3.255 123.405 120.400 -0.417 0.000 2.201 31 K HA 0.601 4.923 4.320 0.004 0.000 0.278 31 K C -1.603 174.786 176.600 -0.351 0.000 1.027 31 K CA 0.016 56.053 56.287 -0.417 0.000 0.909 31 K CB 0.583 32.451 32.500 -1.053 0.000 1.062 31 K HN 0.535 nan 8.250 nan 0.000 0.465 32 Y N 1.539 121.778 120.300 -0.100 0.000 2.634 32 Y HA 0.422 4.973 4.550 0.002 0.000 0.340 32 Y C -0.534 175.425 175.900 0.097 0.000 1.058 32 Y CA -0.575 57.511 58.100 -0.024 0.000 1.081 32 Y CB 1.895 40.328 38.460 -0.046 0.000 1.295 32 Y HN 0.800 nan 8.280 nan 0.000 0.487 33 H N -1.674 117.537 119.070 0.235 0.000 3.038 33 H HA 0.705 5.263 4.556 0.004 0.000 0.362 33 H C -1.144 174.295 175.328 0.183 0.000 1.167 33 H CA -1.363 54.782 56.048 0.162 0.000 1.197 33 H CB 1.538 31.332 29.762 0.054 0.000 1.840 33 H HN 0.819 nan 8.280 nan 0.000 0.540 34 G N 2.898 111.859 108.800 0.269 0.000 2.671 34 G HA2 0.491 4.453 3.960 0.004 0.000 0.318 34 G HA3 0.491 4.453 3.960 0.004 0.000 0.318 34 G C -0.025 175.026 174.900 0.252 0.000 1.250 34 G CA -0.952 44.258 45.100 0.182 0.000 1.028 34 G HN 0.955 nan 8.290 nan 0.000 0.501 35 L N 1.037 122.431 121.223 0.286 0.000 3.843 35 L HA -0.307 4.035 4.340 0.004 0.000 0.411 35 L C 1.788 178.763 176.870 0.175 0.000 1.205 35 L CA 0.823 55.796 54.840 0.222 0.000 0.945 35 L CB -1.148 40.988 42.059 0.128 0.000 1.929 35 L HN 1.351 nan 8.230 nan 0.000 0.934 36 G N -0.743 108.203 108.800 0.242 0.000 2.217 36 G HA2 -0.341 3.622 3.960 0.004 0.000 0.246 36 G HA3 -0.341 3.622 3.960 0.004 0.000 0.246 36 G C 0.152 175.029 174.900 -0.037 0.000 0.990 36 G CA 0.328 45.402 45.100 -0.044 0.000 0.627 36 G HN 0.601 nan 8.290 nan 0.000 0.522 37 N N 1.933 120.654 118.700 0.036 0.000 2.415 37 N HA 0.339 5.082 4.740 0.004 0.000 0.250 37 N C -0.603 174.745 175.510 -0.269 0.000 1.127 37 N CA 0.077 53.069 53.050 -0.097 0.000 0.945 37 N CB 0.243 38.797 38.487 0.112 0.000 1.196 37 N HN 0.487 nan 8.380 nan 0.000 0.499 38 D N 2.911 123.012 120.400 -0.499 0.000 2.175 38 D HA 0.282 4.925 4.640 0.004 0.000 0.248 38 D C -0.639 175.135 176.300 -0.876 0.000 1.047 38 D CA -0.136 53.617 54.000 -0.411 0.000 0.883 38 D CB 0.967 41.669 40.800 -0.162 0.000 1.180 38 D HN 0.212 nan 8.370 nan 0.000 0.438 39 F N -0.495 119.456 119.950 0.002 0.000 2.613 39 F HA 0.441 4.970 4.527 0.003 0.000 0.314 39 F C 0.024 175.753 175.800 -0.118 0.000 1.075 39 F CA -1.200 56.756 58.000 -0.072 0.000 0.945 39 F CB 1.886 40.833 39.000 -0.089 0.000 1.310 39 F HN 0.114 nan 8.300 nan 0.000 0.467 40 I N 3.310 123.876 120.570 -0.006 0.000 2.307 40 I HA 0.276 4.449 4.170 0.004 0.000 0.289 40 I C -1.123 174.864 176.117 -0.216 0.000 1.021 40 I CA -0.475 60.726 61.300 -0.164 0.000 1.224 40 I CB 0.892 38.669 38.000 -0.372 0.000 1.376 40 I HN 0.241 nan 8.210 nan 0.000 0.470 41 L N 8.045 129.120 121.223 -0.247 0.000 2.295 41 L HA 0.536 4.878 4.340 0.004 0.000 0.285 41 L C -0.191 176.379 176.870 -0.500 0.000 1.035 41 L CA -0.411 54.086 54.840 -0.571 0.000 0.806 41 L CB 1.761 43.174 42.059 -1.077 0.000 1.214 41 L HN 0.380 nan 8.230 nan 0.000 0.426 42 V N 0.363 120.053 119.914 -0.373 0.000 2.656 42 V HA 0.554 4.676 4.120 0.004 0.000 0.307 42 V C -0.778 175.428 176.094 0.188 0.000 1.051 42 V CA -0.742 61.533 62.300 -0.042 0.000 0.893 42 V CB 1.942 33.742 31.823 -0.038 0.000 0.999 42 V HN 0.722 nan 8.190 nan 0.000 0.426 43 D N 4.281 124.873 120.400 0.319 0.000 2.359 43 D HA 0.183 4.825 4.640 0.004 0.000 0.250 43 D C 0.185 176.576 176.300 0.152 0.000 1.264 43 D CA 0.481 54.601 54.000 0.200 0.000 0.911 43 D CB 0.338 41.185 40.800 0.079 0.000 1.056 43 D HN 0.737 nan 8.370 nan 0.000 0.499 44 N N 3.524 122.318 118.700 0.156 0.000 2.338 44 N HA 0.091 4.834 4.740 0.004 0.000 0.251 44 N C 0.800 176.378 175.510 0.113 0.000 1.199 44 N CA -0.129 53.018 53.050 0.162 0.000 0.879 44 N CB 0.252 38.888 38.487 0.248 0.000 1.159 44 N HN 0.358 nan 8.380 nan 0.000 0.514 45 R N -0.184 120.367 120.500 0.085 0.000 2.285 45 R HA 0.011 4.353 4.340 0.004 0.000 0.213 45 R C 0.173 176.515 176.300 0.071 0.000 1.068 45 R CA 0.768 56.924 56.100 0.093 0.000 1.004 45 R CB 0.197 30.543 30.300 0.078 0.000 0.873 45 R HN 0.183 nan 8.270 nan 0.000 0.467 46 D N -0.117 120.317 120.400 0.057 0.000 2.319 46 D HA 0.056 4.698 4.640 0.004 0.000 0.230 46 D C -0.087 176.236 176.300 0.039 0.000 1.094 46 D CA 0.456 54.481 54.000 0.042 0.000 0.856 46 D CB 0.627 41.449 40.800 0.037 0.000 0.915 46 D HN -0.015 nan 8.370 nan 0.000 0.517 47 S N -1.287 114.440 115.700 0.044 0.000 2.597 47 S HA 0.094 4.566 4.470 0.004 0.000 0.274 47 S C 0.217 174.832 174.600 0.025 0.000 1.132 47 S CA -0.516 57.702 58.200 0.029 0.000 0.835 47 S CB 1.471 64.685 63.200 0.022 0.000 1.092 47 S HN -0.149 nan 8.310 nan 0.000 0.457 48 S N 1.138 116.846 115.700 0.014 0.000 2.558 48 S HA 0.191 4.664 4.470 0.004 0.000 0.217 48 S C 0.398 174.986 174.600 -0.021 0.000 0.975 48 S CA 0.474 58.680 58.200 0.009 0.000 0.912 48 S CB -0.308 62.898 63.200 0.010 0.000 0.776 48 S HN 0.628 nan 8.310 nan 0.000 0.526 49 E N 1.586 121.766 120.200 -0.033 0.000 2.166 49 E HA 0.394 4.746 4.350 0.004 0.000 0.275 49 E C -2.841 173.678 176.600 -0.136 0.000 0.941 49 E CA -2.796 53.565 56.400 -0.065 0.000 0.784 49 E CB 1.188 30.869 29.700 -0.031 0.000 1.115 49 E HN 0.120 nan 8.360 nan 0.000 0.399 50 P HA 0.002 nan 4.420 nan 0.000 0.268 50 P C -0.209 176.950 177.300 -0.236 0.000 1.204 50 P CA 0.111 62.840 63.100 -0.619 0.000 0.768 50 P CB 0.630 31.697 31.700 -1.056 0.000 0.842 51 K N 2.318 122.685 120.400 -0.055 0.000 2.209 51 K HA -0.061 4.261 4.320 0.004 0.000 0.204 51 K C 1.114 177.798 176.600 0.140 0.000 1.048 51 K CA 1.075 57.427 56.287 0.108 0.000 0.940 51 K CB -0.388 32.234 32.500 0.203 0.000 0.729 51 K HN 0.542 nan 8.250 nan 0.000 0.451 52 I N -2.806 117.892 120.570 0.213 0.000 3.002 52 I HA 0.298 4.470 4.170 0.004 0.000 0.310 52 I C 0.064 176.335 176.117 0.256 0.000 1.087 52 I CA -1.225 60.211 61.300 0.227 0.000 1.017 52 I CB 1.962 40.129 38.000 0.279 0.000 1.226 52 I HN -0.189 nan 8.210 nan 0.000 0.443 53 T N -0.323 114.332 114.554 0.169 0.000 2.816 53 T HA 0.292 4.644 4.350 0.004 0.000 0.282 53 T C 0.690 175.410 174.700 0.034 0.000 0.993 53 T CA -0.273 61.879 62.100 0.087 0.000 0.994 53 T CB 1.438 70.311 68.868 0.008 0.000 1.025 53 T HN 0.798 nan 8.240 nan 0.000 0.529 54 Q N 0.020 119.644 119.800 -0.293 0.000 2.124 54 Q HA -0.137 4.205 4.340 0.004 0.000 0.202 54 Q C 2.170 178.058 176.000 -0.187 0.000 0.977 54 Q CA 1.670 57.139 55.803 -0.557 0.000 0.850 54 Q CB -0.164 28.145 28.738 -0.715 0.000 0.901 54 Q HN 0.742 nan 8.270 nan 0.000 0.429 55 E N 0.841 120.971 120.200 -0.116 0.000 2.077 55 E HA -0.191 4.161 4.350 0.004 0.000 0.193 55 E C 1.884 178.476 176.600 -0.013 0.000 0.989 55 E CA 1.180 57.545 56.400 -0.057 0.000 0.800 55 E CB -0.059 29.613 29.700 -0.047 0.000 0.746 55 E HN 0.345 nan 8.360 nan 0.000 0.452 56 Q N -0.187 119.624 119.800 0.017 0.000 2.119 56 Q HA -0.062 4.280 4.340 0.004 0.000 0.201 56 Q C 2.189 178.229 176.000 0.067 0.000 0.972 56 Q CA 1.286 57.117 55.803 0.045 0.000 0.847 56 Q CB -0.184 28.597 28.738 0.072 0.000 0.903 56 Q HN 0.309 nan 8.270 nan 0.000 0.433 57 A N 1.169 124.064 122.820 0.123 0.000 1.902 57 A HA -0.130 4.192 4.320 0.004 0.000 0.217 57 A C 2.313 179.940 177.584 0.072 0.000 1.181 57 A CA 1.566 53.698 52.037 0.158 0.000 0.623 57 A CB -0.804 18.427 19.000 0.384 0.000 0.818 57 A HN 0.397 nan 8.150 nan 0.000 0.443 58 A N -0.304 122.541 122.820 0.041 0.000 1.908 58 A HA -0.162 4.160 4.320 0.004 0.000 0.218 58 A C 2.106 179.699 177.584 0.015 0.000 1.181 58 A CA 1.832 53.880 52.037 0.018 0.000 0.627 58 A CB -0.344 18.654 19.000 -0.004 0.000 0.818 58 A HN 0.372 nan 8.150 nan 0.000 0.445 59 K N -0.175 120.232 120.400 0.013 0.000 2.057 59 K HA -0.008 4.314 4.320 0.004 0.000 0.206 59 K C 1.890 178.501 176.600 0.018 0.000 1.050 59 K CA 1.124 57.420 56.287 0.015 0.000 0.935 59 K CB -0.700 31.804 32.500 0.006 0.000 0.715 59 K HN 0.551 nan 8.250 nan 0.000 0.439 60 L N 0.362 121.584 121.223 -0.001 0.000 2.131 60 L HA -0.181 4.162 4.340 0.004 0.000 0.210 60 L C 2.376 179.214 176.870 -0.054 0.000 1.092 60 L CA 0.721 55.536 54.840 -0.042 0.000 0.759 60 L CB -0.369 41.634 42.059 -0.093 0.000 0.903 60 L HN 0.136 nan 8.230 nan 0.000 0.435 61 C N -0.685 118.595 119.300 -0.032 0.000 2.522 61 C HA -0.040 4.422 4.460 0.004 0.000 0.271 61 C C 1.240 176.219 174.990 -0.018 0.000 1.425 61 C CA -0.777 58.217 59.018 -0.040 0.000 1.751 61 C CB -1.141 26.582 27.740 -0.028 0.000 1.775 61 C HN 0.378 nan 8.230 nan 0.000 0.557 62 D N 0.851 121.262 120.400 0.018 0.000 2.450 62 D HA -0.004 4.638 4.640 0.004 0.000 0.247 62 D C 0.993 177.305 176.300 0.020 0.000 1.162 62 D CA 0.196 54.229 54.000 0.055 0.000 0.879 62 D CB 0.547 41.438 40.800 0.151 0.000 1.163 62 D HN 0.406 nan 8.370 nan 0.000 0.472 63 R N 2.880 123.373 120.500 -0.012 0.000 2.189 63 R HA -0.031 4.311 4.340 0.004 0.000 0.218 63 R C 1.294 177.535 176.300 -0.099 0.000 1.074 63 R CA 0.688 56.758 56.100 -0.050 0.000 0.991 63 R CB 0.240 30.505 30.300 -0.058 0.000 0.883 63 R HN 0.495 nan 8.270 nan 0.000 0.457 64 N N -0.598 118.001 118.700 -0.167 0.000 2.482 64 N HA 0.034 4.776 4.740 0.004 0.000 0.179 64 N C 1.026 176.272 175.510 -0.440 0.000 1.039 64 N CA 0.812 53.639 53.050 -0.373 0.000 0.884 64 N CB 0.248 38.367 38.487 -0.612 0.000 1.113 64 N HN 0.129 nan 8.380 nan 0.000 0.440 65 F N 0.669 120.608 119.950 -0.018 0.000 2.731 65 F HA 0.349 4.878 4.527 0.003 0.000 0.298 65 F C 1.699 177.489 175.800 -0.017 0.000 1.106 65 F CA -0.305 57.685 58.000 -0.016 0.000 1.329 65 F CB 0.579 39.571 39.000 -0.014 0.000 1.100 65 F HN -0.069 nan 8.300 nan 0.000 0.592 66 G N -0.516 108.352 108.800 0.113 0.000 3.252 66 G HA2 0.359 4.322 3.960 0.004 0.000 0.181 66 G HA3 0.359 4.322 3.960 0.004 0.000 0.181 66 G C 0.502 175.413 174.900 0.019 0.000 1.187 66 G CA -0.123 45.012 45.100 0.058 0.000 0.886 66 G HN -0.213 nan 8.290 nan 0.000 0.615 67 V N 0.519 120.425 119.914 -0.012 0.000 2.407 67 V HA 0.366 4.489 4.120 0.004 0.000 0.245 67 V C 1.451 177.557 176.094 0.021 0.000 1.041 67 V CA 1.659 63.966 62.300 0.011 0.000 1.040 67 V CB -0.802 30.936 31.823 -0.141 0.000 0.671 67 V HN 1.915 nan 8.190 nan 0.000 0.455 68 G N -0.185 108.598 108.800 -0.028 0.000 3.436 68 G HA2 0.466 4.429 3.960 0.004 0.000 0.685 68 G HA3 0.466 4.429 3.960 0.004 0.000 0.685 68 G C -0.589 174.276 174.900 -0.058 0.000 1.039 68 G CA -0.205 44.876 45.100 -0.033 0.000 0.879 68 G HN 1.381 nan 8.290 nan 0.000 0.478 69 A N 1.869 124.629 122.820 -0.099 0.000 2.544 69 A HA 0.781 5.104 4.320 0.004 0.000 0.291 69 A C 0.295 177.759 177.584 -0.199 0.000 1.055 69 A CA 0.338 52.275 52.037 -0.167 0.000 0.651 69 A CB 0.615 19.515 19.000 -0.165 0.000 1.296 69 A HN 0.468 nan 8.150 nan 0.000 0.431 70 D N -0.125 120.063 120.400 -0.353 0.000 2.348 70 D HA 0.377 5.019 4.640 0.004 0.000 0.211 70 D C 0.799 177.025 176.300 -0.124 0.000 0.998 70 D CA 2.005 55.822 54.000 -0.305 0.000 0.873 70 D CB 0.775 41.294 40.800 -0.469 0.000 0.925 70 D HN 1.098 nan 8.370 nan 0.000 0.524 71 G N -0.974 107.793 108.800 -0.054 0.000 2.356 71 G HA2 0.384 4.347 3.960 0.004 0.000 0.294 71 G HA3 0.384 4.347 3.960 0.004 0.000 0.294 71 G C -1.826 173.182 174.900 0.181 0.000 1.423 71 G CA -0.607 44.610 45.100 0.196 0.000 0.806 71 G HN -0.087 nan 8.290 nan 0.000 0.527 72 V N 0.691 120.647 119.914 0.070 0.000 2.448 72 V HA 0.615 4.737 4.120 0.004 0.000 0.295 72 V C -0.197 175.665 176.094 -0.386 0.000 1.025 72 V CA -0.551 61.629 62.300 -0.200 0.000 0.859 72 V CB 1.423 33.080 31.823 -0.278 0.000 0.988 72 V HN 0.614 nan 8.190 nan 0.000 0.431 73 I N 4.775 125.053 120.570 -0.486 0.000 2.406 73 I HA 0.512 4.684 4.170 0.004 0.000 0.290 73 I C -1.098 174.694 176.117 -0.543 0.000 0.999 73 I CA -0.299 60.751 61.300 -0.417 0.000 1.124 73 I CB 1.740 39.565 38.000 -0.291 0.000 1.289 73 I HN 0.424 nan 8.210 nan 0.000 0.441 74 F N 4.398 124.279 119.950 -0.115 0.000 2.436 74 F HA 0.605 5.133 4.527 0.001 0.000 0.340 74 F C 0.573 176.422 175.800 0.083 0.000 1.113 74 F CA -0.780 57.185 58.000 -0.057 0.000 1.022 74 F CB 1.524 40.460 39.000 -0.108 0.000 1.128 74 F HN 0.395 nan 8.300 nan 0.000 0.466 75 A N 6.276 129.203 122.820 0.177 0.000 2.316 75 A HA 0.707 5.029 4.320 0.004 0.000 0.311 75 A C -0.170 177.532 177.584 0.196 0.000 1.339 75 A CA -0.582 51.502 52.037 0.079 0.000 0.960 75 A CB -0.099 18.643 19.000 -0.429 0.000 1.152 75 A HN 0.729 nan 8.150 nan 0.000 0.547 76 M N 3.139 122.920 119.600 0.303 0.000 2.811 76 M HA 0.484 4.966 4.480 0.004 0.000 0.303 76 M C -2.556 173.903 176.300 0.264 0.000 1.227 76 M CA -2.375 53.060 55.300 0.225 0.000 0.874 76 M CB 1.014 33.714 32.600 0.167 0.000 1.681 76 M HN 0.299 nan 8.290 nan 0.000 0.500 77 P HA 0.093 nan 4.420 nan 0.000 0.269 77 P C 0.041 177.405 177.300 0.106 0.000 1.209 77 P CA 0.052 63.230 63.100 0.130 0.000 0.776 77 P CB 0.103 31.843 31.700 0.067 0.000 0.876 78 G N 1.262 110.084 108.800 0.036 0.000 2.630 78 G HA2 0.312 4.274 3.960 0.004 0.000 0.236 78 G HA3 0.312 4.274 3.960 0.004 0.000 0.236 78 G C -0.672 174.219 174.900 -0.015 0.000 1.248 78 G CA -0.218 44.886 45.100 0.007 0.000 0.844 78 G HN 0.396 nan 8.290 nan 0.000 0.588 79 V N 2.515 122.398 119.914 -0.052 0.000 2.525 79 V HA 0.312 4.434 4.120 0.004 0.000 0.299 79 V C -0.124 175.868 176.094 -0.170 0.000 1.034 79 V CA -0.869 61.329 62.300 -0.170 0.000 0.863 79 V CB 1.474 33.038 31.823 -0.431 0.000 0.999 79 V HN 0.940 nan 8.190 nan 0.000 0.423 80 N N 3.976 122.602 118.700 -0.124 0.000 2.754 80 N HA -0.202 4.540 4.740 0.004 0.000 0.248 80 N C 1.090 176.568 175.510 -0.053 0.000 1.093 80 N CA 1.518 54.517 53.050 -0.086 0.000 0.699 80 N CB -1.140 37.288 38.487 -0.098 0.000 1.016 80 N HN 1.590 nan 8.380 nan 0.000 0.552 81 G N -2.110 106.660 108.800 -0.048 0.000 2.195 81 G HA2 -0.343 3.619 3.960 0.004 0.000 0.246 81 G HA3 -0.343 3.619 3.960 0.004 0.000 0.246 81 G C 0.338 175.222 174.900 -0.028 0.000 0.984 81 G CA 1.077 46.156 45.100 -0.035 0.000 0.633 81 G HN 1.141 nan 8.290 nan 0.000 0.525 82 T N -1.056 113.488 114.554 -0.017 0.000 2.856 82 T HA 0.443 4.796 4.350 0.004 0.000 0.306 82 T C 1.072 175.748 174.700 -0.040 0.000 1.062 82 T CA 0.502 62.610 62.100 0.013 0.000 1.083 82 T CB 1.214 70.124 68.868 0.070 0.000 0.984 82 T HN 0.012 nan 8.240 nan 0.000 0.542 83 D N 0.563 120.938 120.400 -0.042 0.000 2.117 83 D HA 0.036 4.679 4.640 0.004 0.000 0.197 83 D C 0.111 176.040 176.300 -0.618 0.000 0.987 83 D CA 1.742 55.575 54.000 -0.278 0.000 0.829 83 D CB -0.070 40.688 40.800 -0.071 0.000 0.961 83 D HN 0.703 nan 8.370 nan 0.000 0.460 84 Y N -1.474 118.905 120.300 0.130 0.000 2.728 84 Y HA 0.565 5.117 4.550 0.002 0.000 0.330 84 Y C -0.551 175.423 175.900 0.124 0.000 1.234 84 Y CA -1.397 56.792 58.100 0.149 0.000 1.070 84 Y CB 1.514 40.131 38.460 0.263 0.000 1.300 84 Y HN -0.204 nan 8.280 nan 0.000 0.467 85 A N 1.510 124.537 122.820 0.344 0.000 2.454 85 A HA 0.853 5.175 4.320 0.004 0.000 0.302 85 A C -1.492 176.200 177.584 0.179 0.000 1.079 85 A CA -0.773 51.394 52.037 0.217 0.000 0.731 85 A CB 1.909 21.052 19.000 0.240 0.000 1.299 85 A HN 0.740 nan 8.150 nan 0.000 0.413 86 M N 1.827 121.424 119.600 -0.005 0.000 2.327 86 M HA 0.591 5.073 4.480 0.004 0.000 0.298 86 M C -1.257 175.040 176.300 -0.005 0.000 1.065 86 M CA -0.321 54.982 55.300 0.005 0.000 0.916 86 M CB 1.616 33.994 32.600 -0.370 0.000 1.630 86 M HN 0.817 nan 8.290 nan 0.000 0.442 87 R N 4.054 124.599 120.500 0.076 0.000 2.750 87 R HA 0.775 5.117 4.340 0.004 0.000 0.281 87 R C -1.369 174.957 176.300 0.043 0.000 0.972 87 R CA -0.784 55.326 56.100 0.017 0.000 0.912 87 R CB 3.007 33.276 30.300 -0.053 0.000 1.187 87 R HN 0.854 nan 8.270 nan 0.000 0.464 88 I N 1.471 122.029 120.570 -0.020 0.000 2.769 88 I HA 0.490 4.662 4.170 0.004 0.000 0.298 88 I C -1.619 174.577 176.117 0.132 0.000 1.128 88 I CA -0.748 60.536 61.300 -0.026 0.000 1.031 88 I CB 1.976 39.941 38.000 -0.058 0.000 1.235 88 I HN 0.562 nan 8.210 nan 0.000 0.423 89 F N 5.283 125.331 119.950 0.164 0.000 2.467 89 F HA 0.453 4.982 4.527 0.003 0.000 0.336 89 F C 0.516 176.367 175.800 0.084 0.000 1.123 89 F CA -1.130 56.948 58.000 0.130 0.000 0.964 89 F CB 1.610 40.718 39.000 0.179 0.000 1.136 89 F HN 0.490 nan 8.300 nan 0.000 0.447 90 N N 0.644 119.492 118.700 0.246 0.000 2.326 90 N HA -0.033 4.709 4.740 0.004 0.000 0.239 90 N C 1.110 176.684 175.510 0.106 0.000 1.301 90 N CA 0.319 53.452 53.050 0.137 0.000 0.909 90 N CB 0.950 39.475 38.487 0.064 0.000 1.156 90 N HN 0.636 nan 8.380 nan 0.000 0.462 91 S N -0.628 115.098 115.700 0.043 0.000 2.474 91 S HA -0.153 4.320 4.470 0.004 0.000 0.235 91 S C 0.883 175.490 174.600 0.011 0.000 0.997 91 S CA 0.988 59.196 58.200 0.013 0.000 0.949 91 S CB -0.156 63.023 63.200 -0.036 0.000 0.766 91 S HN 0.713 nan 8.310 nan 0.000 0.517 92 D N 0.239 120.644 120.400 0.009 0.000 2.339 92 D HA 0.223 4.865 4.640 0.004 0.000 0.217 92 D C 1.439 177.736 176.300 -0.005 0.000 1.050 92 D CA 0.679 54.682 54.000 0.006 0.000 0.856 92 D CB -0.386 40.421 40.800 0.013 0.000 0.922 92 D HN 0.547 nan 8.370 nan 0.000 0.518 93 G N 0.508 109.308 108.800 0.000 0.000 2.234 93 G HA2 -0.292 3.670 3.960 0.004 0.000 0.235 93 G HA3 -0.292 3.670 3.960 0.004 0.000 0.235 93 G C 0.464 175.292 174.900 -0.120 0.000 0.997 93 G CA 0.366 45.424 45.100 -0.070 0.000 0.623 93 G HN 0.790 nan 8.290 nan 0.000 0.514 94 S N -0.135 115.544 115.700 -0.034 0.000 2.584 94 S HA 0.508 4.980 4.470 0.004 0.000 0.270 94 S C 0.032 174.669 174.600 0.061 0.000 1.346 94 S CA 0.439 58.627 58.200 -0.021 0.000 1.018 94 S CB 2.004 65.207 63.200 0.004 0.000 0.899 94 S HN 0.713 nan 8.310 nan 0.000 0.542 95 E N 2.167 122.417 120.200 0.083 0.000 2.102 95 E HA 0.403 4.756 4.350 0.004 0.000 0.263 95 E C -2.356 174.312 176.600 0.114 0.000 0.894 95 E CA -2.227 54.305 56.400 0.220 0.000 0.746 95 E CB 0.817 30.694 29.700 0.295 0.000 1.129 95 E HN 0.577 nan 8.360 nan 0.000 0.416 96 P HA 0.112 nan 4.420 nan 0.000 0.278 96 P C -0.144 177.161 177.300 0.008 0.000 1.266 96 P CA -0.260 62.855 63.100 0.024 0.000 0.807 96 P CB 1.045 32.750 31.700 0.009 0.000 1.094 97 E N 0.034 120.219 120.200 -0.025 0.000 2.474 97 E HA 0.164 4.517 4.350 0.004 0.000 0.194 97 E C 0.682 177.237 176.600 -0.075 0.000 1.041 97 E CA 0.442 56.815 56.400 -0.045 0.000 0.874 97 E CB 0.037 29.709 29.700 -0.047 0.000 0.914 97 E HN 0.318 nan 8.360 nan 0.000 0.498 98 M N -0.078 119.481 119.600 -0.069 0.000 2.895 98 M HA 0.297 4.780 4.480 0.004 0.000 0.271 98 M C -2.046 174.202 176.300 -0.087 0.000 1.174 98 M CA -0.806 54.437 55.300 -0.096 0.000 0.816 98 M CB 2.250 34.794 32.600 -0.094 0.000 1.647 98 M HN 0.070 nan 8.290 nan 0.000 0.506 99 C N 0.605 119.830 119.300 -0.125 0.000 2.817 99 C HA 0.631 5.093 4.460 0.004 0.000 0.385 99 C C 1.160 176.061 174.990 -0.148 0.000 1.050 99 C CA 0.231 59.170 59.018 -0.133 0.000 1.245 99 C CB 0.499 28.102 27.740 -0.228 0.000 1.706 99 C HN 1.082 nan 8.230 nan 0.000 0.488 100 G N 3.576 112.323 108.800 -0.088 0.000 2.394 100 G HA2 -0.102 3.861 3.960 0.004 0.000 0.214 100 G HA3 -0.102 3.861 3.960 0.004 0.000 0.214 100 G C 1.295 176.162 174.900 -0.056 0.000 1.176 100 G CA 0.865 45.922 45.100 -0.073 0.000 0.786 100 G HN 0.768 nan 8.290 nan 0.000 0.533 101 N N 1.238 119.931 118.700 -0.012 0.000 2.244 101 N HA -0.083 4.660 4.740 0.004 0.000 0.183 101 N C 2.332 177.812 175.510 -0.050 0.000 1.016 101 N CA 1.241 54.321 53.050 0.050 0.000 0.866 101 N CB -0.590 38.019 38.487 0.204 0.000 0.980 101 N HN 0.322 nan 8.380 nan 0.000 0.430 102 G N 0.644 109.267 108.800 -0.295 0.000 2.402 102 G HA2 -0.172 3.790 3.960 0.004 0.000 0.216 102 G HA3 -0.172 3.790 3.960 0.004 0.000 0.216 102 G C 1.612 176.343 174.900 -0.281 0.000 1.162 102 G CA 0.486 45.231 45.100 -0.592 0.000 0.777 102 G HN 0.253 nan 8.290 nan 0.000 0.539 103 V N 0.554 120.345 119.914 -0.205 0.000 2.626 103 V HA -0.045 4.078 4.120 0.004 0.000 0.252 103 V C 2.868 178.937 176.094 -0.042 0.000 1.067 103 V CA 1.652 63.863 62.300 -0.148 0.000 1.081 103 V CB -0.362 31.346 31.823 -0.192 0.000 0.686 103 V HN 0.354 nan 8.190 nan 0.000 0.468 104 R N -1.157 119.319 120.500 -0.039 0.000 2.092 104 R HA -0.137 4.205 4.340 0.004 0.000 0.231 104 R C 2.295 178.579 176.300 -0.028 0.000 1.119 104 R CA 1.710 57.812 56.100 0.005 0.000 0.970 104 R CB -0.752 29.560 30.300 0.020 0.000 0.864 104 R HN 0.518 nan 8.270 nan 0.000 0.440 105 C N 0.088 119.333 119.300 -0.092 0.000 2.440 105 C HA -0.075 4.387 4.460 0.004 0.000 0.278 105 C C 2.367 177.115 174.990 -0.403 0.000 1.295 105 C CA 0.075 58.928 59.018 -0.276 0.000 1.738 105 C CB -1.017 26.586 27.740 -0.228 0.000 1.987 105 C HN 0.417 nan 8.230 nan 0.000 0.492 106 F N 2.479 122.208 119.950 -0.367 0.000 2.095 106 F HA -0.149 4.382 4.527 0.006 0.000 0.298 106 F C 2.378 178.002 175.800 -0.294 0.000 1.104 106 F CA 1.646 59.464 58.000 -0.303 0.000 1.232 106 F CB -0.584 38.267 39.000 -0.249 0.000 0.987 106 F HN 0.168 nan 8.300 nan 0.000 0.475 107 A N 0.563 123.451 122.820 0.114 0.000 1.883 107 A HA -0.214 4.108 4.320 0.004 0.000 0.217 107 A C 2.336 179.890 177.584 -0.050 0.000 1.186 107 A CA 1.899 53.965 52.037 0.048 0.000 0.624 107 A CB -0.734 18.403 19.000 0.229 0.000 0.822 107 A HN 0.476 nan 8.150 nan 0.000 0.444 108 R N -1.995 118.471 120.500 -0.056 0.000 2.115 108 R HA -0.027 4.316 4.340 0.004 0.000 0.230 108 R C 2.051 178.317 176.300 -0.056 0.000 1.111 108 R CA 1.305 57.398 56.100 -0.012 0.000 0.976 108 R CB -0.472 29.867 30.300 0.064 0.000 0.870 108 R HN 0.667 nan 8.270 nan 0.000 0.445 109 F N 1.341 120.998 119.950 -0.489 0.000 2.134 109 F HA -0.230 4.298 4.527 0.002 0.000 0.299 109 F C 2.008 177.556 175.800 -0.422 0.000 1.097 109 F CA 0.943 58.664 58.000 -0.465 0.000 1.264 109 F CB 0.139 38.711 39.000 -0.713 0.000 1.001 109 F HN -0.121 nan 8.300 nan 0.000 0.479 110 I N 0.976 121.174 120.570 -0.620 0.000 2.202 110 I HA -0.252 3.920 4.170 0.004 0.000 0.242 110 I C 2.857 178.703 176.117 -0.453 0.000 1.091 110 I CA 1.481 62.306 61.300 -0.792 0.000 1.368 110 I CB -2.072 35.238 38.000 -1.150 0.000 1.058 110 I HN 0.204 nan 8.210 nan 0.000 0.410 111 A N 0.035 122.710 122.820 -0.242 0.000 2.024 111 A HA -0.207 4.115 4.320 0.004 0.000 0.220 111 A C 2.255 179.782 177.584 -0.096 0.000 1.164 111 A CA 1.527 53.528 52.037 -0.061 0.000 0.643 111 A CB -0.405 18.637 19.000 0.069 0.000 0.806 111 A HN 0.375 nan 8.150 nan 0.000 0.451 112 E N -0.184 119.940 120.200 -0.127 0.000 2.051 112 E HA -0.012 4.340 4.350 0.004 0.000 0.189 112 E C 2.049 178.537 176.600 -0.186 0.000 0.979 112 E CA 0.689 57.031 56.400 -0.097 0.000 0.803 112 E CB -0.276 29.424 29.700 -0.001 0.000 0.761 112 E HN 0.674 nan 8.360 nan 0.000 0.451 113 L N 0.919 121.937 121.223 -0.342 0.000 2.201 113 L HA -0.116 4.226 4.340 0.004 0.000 0.212 113 L C 1.691 178.425 176.870 -0.226 0.000 1.105 113 L CA 0.912 55.538 54.840 -0.358 0.000 0.775 113 L CB -0.055 41.658 42.059 -0.576 0.000 0.913 113 L HN -0.065 nan 8.230 nan 0.000 0.440 114 E N -0.387 119.698 120.200 -0.192 0.000 2.476 114 E HA 0.011 4.363 4.350 0.004 0.000 0.196 114 E C -0.061 176.491 176.600 -0.080 0.000 1.029 114 E CA -0.176 56.160 56.400 -0.107 0.000 0.896 114 E CB -0.110 29.553 29.700 -0.061 0.000 1.012 114 E HN 0.360 nan 8.360 nan 0.000 0.475 115 N N 1.083 119.733 118.700 -0.084 0.000 2.705 115 N HA -0.199 4.543 4.740 0.004 0.000 0.255 115 N C -0.906 174.579 175.510 -0.040 0.000 1.008 115 N CA -0.122 52.898 53.050 -0.050 0.000 0.742 115 N CB -0.831 37.633 38.487 -0.038 0.000 0.906 115 N HN 0.125 nan 8.380 nan 0.000 0.541 116 L N 1.183 122.362 121.223 -0.073 0.000 2.307 116 L HA 0.378 4.721 4.340 0.004 0.000 0.282 116 L C 0.332 177.212 176.870 0.016 0.000 1.051 116 L CA -0.559 54.198 54.840 -0.138 0.000 0.804 116 L CB 1.490 43.262 42.059 -0.478 0.000 1.197 116 L HN 0.184 nan 8.230 nan 0.000 0.431 117 Q N 1.880 121.770 119.800 0.149 0.000 2.348 117 Q HA 0.636 4.978 4.340 0.004 0.000 0.271 117 Q C 0.360 176.501 176.000 0.235 0.000 1.067 117 Q CA -0.190 55.708 55.803 0.159 0.000 0.839 117 Q CB 2.218 31.015 28.738 0.100 0.000 1.354 117 Q HN 0.815 nan 8.270 nan 0.000 0.447 118 G N 1.750 110.640 108.800 0.149 0.000 2.645 118 G HA2 -0.318 3.644 3.960 0.004 0.000 0.246 118 G HA3 -0.318 3.644 3.960 0.004 0.000 0.246 118 G C -0.399 174.560 174.900 0.099 0.000 1.322 118 G CA 0.055 45.209 45.100 0.091 0.000 0.898 118 G HN 0.648 nan 8.290 nan 0.000 0.573 119 K N 0.522 120.906 120.400 -0.026 0.000 2.448 119 K HA 0.395 4.718 4.320 0.004 0.000 0.278 119 K C -0.203 176.254 176.600 -0.238 0.000 1.009 119 K CA 0.196 56.440 56.287 -0.072 0.000 0.995 119 K CB 0.049 32.491 32.500 -0.097 0.000 0.917 119 K HN 0.663 nan 8.250 nan 0.000 0.481 120 H N 0.565 119.572 119.070 -0.106 0.000 3.085 120 H HA 0.187 4.746 4.556 0.005 0.000 0.356 120 H C -1.358 173.717 175.328 -0.422 0.000 1.178 120 H CA -0.676 55.208 56.048 -0.273 0.000 1.214 120 H CB 1.972 31.573 29.762 -0.268 0.000 1.881 120 H HN 0.779 nan 8.280 nan 0.000 0.538 121 S N 2.216 117.641 115.700 -0.460 0.000 2.548 121 S HA 0.828 5.300 4.470 0.004 0.000 0.286 121 S C -1.336 172.895 174.600 -0.614 0.000 1.098 121 S CA -0.684 57.280 58.200 -0.393 0.000 0.930 121 S CB 1.720 64.842 63.200 -0.129 0.000 1.070 121 S HN 0.298 nan 8.310 nan 0.000 0.480 122 F N 0.363 120.401 119.950 0.146 0.000 2.588 122 F HA 0.650 5.180 4.527 0.005 0.000 0.314 122 F C 0.412 176.285 175.800 0.121 0.000 1.069 122 F CA -0.803 57.300 58.000 0.173 0.000 0.931 122 F CB 2.134 41.310 39.000 0.295 0.000 1.260 122 F HN 0.717 nan 8.300 nan 0.000 0.465 123 T N 0.327 115.052 114.554 0.285 0.000 2.767 123 T HA 0.795 5.147 4.350 0.004 0.000 0.284 123 T C -0.635 174.167 174.700 0.169 0.000 0.973 123 T CA -0.454 61.746 62.100 0.168 0.000 0.996 123 T CB 0.485 69.416 68.868 0.104 0.000 0.927 123 T HN 0.486 nan 8.240 nan 0.000 0.456 124 I N 2.980 123.602 120.570 0.087 0.000 2.433 124 I HA 0.296 4.468 4.170 0.004 0.000 0.292 124 I C -0.211 175.914 176.117 0.013 0.000 1.001 124 I CA -1.158 60.149 61.300 0.011 0.000 1.119 124 I CB 1.744 39.606 38.000 -0.230 0.000 1.289 124 I HN 0.764 nan 8.210 nan 0.000 0.438 125 H N 5.125 124.177 119.070 -0.030 0.000 2.620 125 H HA 0.517 5.075 4.556 0.003 0.000 0.313 125 H C -0.375 174.920 175.328 -0.055 0.000 1.075 125 H CA -0.099 55.932 56.048 -0.028 0.000 1.397 125 H CB 0.927 30.687 29.762 -0.002 0.000 1.446 125 H HN 0.732 nan 8.280 nan 0.000 0.493 126 T N 0.419 114.592 114.554 -0.635 0.000 2.838 126 T HA 0.370 4.722 4.350 0.004 0.000 0.292 126 T C 1.347 175.750 174.700 -0.495 0.000 1.113 126 T CA -0.547 61.269 62.100 -0.474 0.000 1.008 126 T CB 1.093 69.796 68.868 -0.276 0.000 1.259 126 T HN 0.527 nan 8.240 nan 0.000 0.520 127 G N -0.507 108.132 108.800 -0.270 0.000 2.559 127 G HA2 0.253 4.215 3.960 0.004 0.000 0.216 127 G HA3 0.253 4.215 3.960 0.004 0.000 0.216 127 G C 1.156 175.979 174.900 -0.128 0.000 1.126 127 G CA 0.492 45.493 45.100 -0.165 0.000 0.778 127 G HN 1.182 nan 8.290 nan 0.000 0.543 128 A N -0.829 121.905 122.820 -0.145 0.000 2.348 128 A HA 0.607 4.929 4.320 0.004 0.000 0.224 128 A C 1.431 178.956 177.584 -0.098 0.000 1.227 128 A CA 1.135 53.110 52.037 -0.103 0.000 0.885 128 A CB -0.151 18.788 19.000 -0.101 0.000 0.933 128 A HN 1.611 nan 8.150 nan 0.000 0.506 129 G N -0.780 107.944 108.800 -0.126 0.000 2.451 129 G HA2 0.057 4.020 3.960 0.004 0.000 0.208 129 G HA3 0.057 4.020 3.960 0.004 0.000 0.208 129 G C -0.471 174.394 174.900 -0.058 0.000 1.248 129 G CA -0.277 44.788 45.100 -0.059 0.000 0.989 129 G HN 1.142 nan 8.290 nan 0.000 0.559 130 L N 1.059 122.285 121.223 0.005 0.000 2.367 130 L HA 0.720 5.063 4.340 0.004 0.000 0.275 130 L C 0.010 176.873 176.870 -0.011 0.000 1.129 130 L CA -0.417 54.437 54.840 0.022 0.000 0.839 130 L CB 0.505 42.601 42.059 0.061 0.000 1.133 130 L HN 0.564 nan 8.230 nan 0.000 0.453 131 I N 6.141 126.696 120.570 -0.024 0.000 2.582 131 I HA 0.366 4.539 4.170 0.004 0.000 0.292 131 I C -0.853 175.268 176.117 0.007 0.000 1.066 131 I CA -0.574 60.703 61.300 -0.038 0.000 1.053 131 I CB 2.008 39.947 38.000 -0.102 0.000 1.241 131 I HN 0.256 nan 8.210 nan 0.000 0.421 132 V N 7.185 127.122 119.914 0.038 0.000 2.385 132 V HA 0.327 4.449 4.120 0.004 0.000 0.277 132 V C -2.335 173.821 176.094 0.103 0.000 1.012 132 V CA -1.246 61.105 62.300 0.085 0.000 0.832 132 V CB 1.641 33.520 31.823 0.093 0.000 1.028 132 V HN 0.561 nan 8.190 nan 0.000 0.436 133 P HA 0.436 nan 4.420 nan 0.000 0.282 133 P C -0.887 176.512 177.300 0.164 0.000 1.249 133 P CA -0.321 62.870 63.100 0.151 0.000 0.806 133 P CB 2.025 33.828 31.700 0.172 0.000 0.984 134 E N 2.643 122.919 120.200 0.126 0.000 2.260 134 E HA 0.363 4.715 4.350 0.004 0.000 0.266 134 E C -0.848 175.806 176.600 0.091 0.000 0.887 134 E CA -0.727 55.720 56.400 0.078 0.000 0.777 134 E CB 0.999 30.724 29.700 0.042 0.000 1.205 134 E HN 0.300 nan 8.360 nan 0.000 0.414 135 I N 4.637 125.271 120.570 0.105 0.000 2.517 135 I HA 0.036 4.208 4.170 0.004 0.000 0.285 135 I C 0.755 176.911 176.117 0.064 0.000 1.106 135 I CA -0.408 60.959 61.300 0.111 0.000 1.402 135 I CB 0.545 38.641 38.000 0.161 0.000 1.399 135 I HN 0.513 nan 8.210 nan 0.000 0.535 136 Q N 4.527 124.360 119.800 0.056 0.000 2.414 136 Q HA 0.087 4.429 4.340 0.004 0.000 0.206 136 Q C 0.534 176.552 176.000 0.032 0.000 1.058 136 Q CA -0.319 55.504 55.803 0.033 0.000 1.025 136 Q CB 0.684 29.442 28.738 0.032 0.000 1.196 136 Q HN 0.487 nan 8.270 nan 0.000 0.586 137 D N 0.701 121.112 120.400 0.018 0.000 2.144 137 D HA -0.139 4.504 4.640 0.004 0.000 0.200 137 D C 0.971 177.286 176.300 0.025 0.000 0.978 137 D CA 1.330 55.340 54.000 0.017 0.000 0.833 137 D CB -0.118 40.686 40.800 0.006 0.000 0.961 137 D HN 0.561 nan 8.370 nan 0.000 0.470 138 D N -1.077 119.338 120.400 0.026 0.000 2.363 138 D HA 0.104 4.746 4.640 0.004 0.000 0.226 138 D C 1.552 177.875 176.300 0.039 0.000 1.020 138 D CA 0.859 54.877 54.000 0.029 0.000 0.892 138 D CB -0.218 40.598 40.800 0.026 0.000 0.900 138 D HN 0.232 nan 8.370 nan 0.000 0.531 139 G N -0.739 108.089 108.800 0.046 0.000 2.195 139 G HA2 -0.316 3.647 3.960 0.004 0.000 0.246 139 G HA3 -0.316 3.647 3.960 0.004 0.000 0.246 139 G C 0.319 175.256 174.900 0.062 0.000 0.984 139 G CA 0.100 45.235 45.100 0.058 0.000 0.633 139 G HN 0.441 nan 8.290 nan 0.000 0.525 140 Q N -0.535 119.297 119.800 0.054 0.000 2.500 140 Q HA 0.544 4.886 4.340 0.004 0.000 0.215 140 Q C -0.100 175.940 176.000 0.066 0.000 1.062 140 Q CA 0.201 56.037 55.803 0.056 0.000 0.996 140 Q CB 1.442 30.209 28.738 0.049 0.000 1.239 140 Q HN 0.309 nan 8.270 nan 0.000 0.578 141 V N 1.220 121.175 119.914 0.069 0.000 2.483 141 V HA 0.310 4.432 4.120 0.004 0.000 0.297 141 V C -0.587 175.555 176.094 0.079 0.000 1.027 141 V CA -0.759 61.589 62.300 0.081 0.000 0.855 141 V CB 1.658 33.532 31.823 0.086 0.000 0.995 141 V HN 0.572 nan 8.190 nan 0.000 0.424 142 K N 3.847 124.300 120.400 0.088 0.000 2.235 142 K HA 0.775 5.097 4.320 0.004 0.000 0.266 142 K C -1.424 175.254 176.600 0.129 0.000 0.980 142 K CA -0.404 55.947 56.287 0.107 0.000 0.849 142 K CB 1.768 34.327 32.500 0.098 0.000 1.098 142 K HN 0.513 nan 8.250 nan 0.000 0.445 143 V N 3.208 123.200 119.914 0.129 0.000 2.604 143 V HA 0.164 4.287 4.120 0.004 0.000 0.305 143 V C -0.531 175.615 176.094 0.087 0.000 1.043 143 V CA -0.983 61.377 62.300 0.099 0.000 0.888 143 V CB 1.695 33.540 31.823 0.037 0.000 0.995 143 V HN 0.820 nan 8.190 nan 0.000 0.429 144 D N 4.850 125.290 120.400 0.067 0.000 2.393 144 D HA 0.198 4.840 4.640 0.004 0.000 0.232 144 D C 0.649 176.886 176.300 -0.105 0.000 1.192 144 D CA -0.359 53.590 54.000 -0.085 0.000 0.882 144 D CB 1.261 42.108 40.800 0.077 0.000 1.038 144 D HN 0.351 nan 8.370 nan 0.000 0.499 145 M N 2.434 121.920 119.600 -0.189 0.000 2.628 145 M HA 0.177 4.660 4.480 0.004 0.000 0.232 145 M C 1.246 177.431 176.300 -0.192 0.000 1.128 145 M CA 0.080 55.283 55.300 -0.161 0.000 1.040 145 M CB -0.935 31.567 32.600 -0.164 0.000 1.608 145 M HN 0.598 nan 8.290 nan 0.000 0.507 146 G N 1.126 109.794 108.800 -0.221 0.000 2.632 146 G HA2 -0.210 3.753 3.960 0.004 0.000 0.224 146 G HA3 -0.210 3.753 3.960 0.004 0.000 0.224 146 G C -0.172 174.410 174.900 -0.530 0.000 1.341 146 G CA -0.196 44.688 45.100 -0.361 0.000 0.880 146 G HN 0.487 nan 8.290 nan 0.000 0.566 147 T N 0.132 114.410 114.554 -0.459 0.000 2.867 147 T HA 0.749 5.102 4.350 0.004 0.000 0.282 147 T C -2.148 172.444 174.700 -0.181 0.000 1.000 147 T CA -0.761 61.164 62.100 -0.292 0.000 1.042 147 T CB 2.353 71.101 68.868 -0.201 0.000 0.973 147 T HN 0.753 nan 8.240 nan 0.000 0.465 148 P HA 0.438 nan 4.420 nan 0.000 0.278 148 P C -0.807 176.439 177.300 -0.089 0.000 1.238 148 P CA -0.646 62.341 63.100 -0.189 0.000 0.794 148 P CB 0.908 32.384 31.700 -0.373 0.000 0.955 149 I N 3.059 123.587 120.570 -0.071 0.000 2.321 149 I HA 0.177 4.349 4.170 0.004 0.000 0.291 149 I C 1.397 177.505 176.117 -0.014 0.000 0.998 149 I CA -0.452 60.833 61.300 -0.026 0.000 1.227 149 I CB 1.172 39.160 38.000 -0.019 0.000 1.368 149 I HN 0.228 nan 8.210 nan 0.000 0.466 150 L N 4.903 126.134 121.223 0.013 0.000 2.672 150 L HA 0.235 4.577 4.340 0.004 0.000 0.236 150 L C 1.090 177.982 176.870 0.037 0.000 1.092 150 L CA -0.116 54.741 54.840 0.027 0.000 0.887 150 L CB -0.073 42.019 42.059 0.054 0.000 1.168 150 L HN 0.493 nan 8.230 nan 0.000 0.502 151 K N 1.877 122.297 120.400 0.034 0.000 2.419 151 K HA 0.088 4.410 4.320 0.004 0.000 0.282 151 K C 1.245 177.864 176.600 0.033 0.000 1.056 151 K CA 0.386 56.693 56.287 0.033 0.000 1.035 151 K CB 1.260 33.776 32.500 0.028 0.000 0.921 151 K HN 0.130 nan 8.250 nan 0.000 0.472 152 A N 4.711 127.551 122.820 0.034 0.000 1.881 152 A HA -0.341 3.981 4.320 0.004 0.000 0.219 152 A C 1.953 179.555 177.584 0.031 0.000 1.215 152 A CA 2.237 54.295 52.037 0.035 0.000 0.648 152 A CB -0.844 18.170 19.000 0.024 0.000 0.832 152 A HN 0.995 nan 8.150 nan 0.000 0.455 153 Q N -1.621 118.192 119.800 0.022 0.000 2.291 153 Q HA -0.155 4.188 4.340 0.004 0.000 0.206 153 Q C 0.523 176.537 176.000 0.023 0.000 0.976 153 Q CA 1.574 57.388 55.803 0.019 0.000 0.875 153 Q CB -0.283 28.463 28.738 0.013 0.000 0.927 153 Q HN 0.562 nan 8.270 nan 0.000 0.450 154 D N 0.315 120.729 120.400 0.025 0.000 2.350 154 D HA 0.033 4.675 4.640 0.004 0.000 0.213 154 D C 1.766 178.080 176.300 0.024 0.000 1.031 154 D CA 0.191 54.204 54.000 0.021 0.000 0.861 154 D CB 0.473 41.283 40.800 0.016 0.000 0.926 154 D HN 0.128 nan 8.370 nan 0.000 0.520 155 V N 1.799 121.736 119.914 0.038 0.000 2.255 155 V HA -0.082 4.040 4.120 0.004 0.000 0.247 155 V C -1.544 174.574 176.094 0.040 0.000 1.051 155 V CA 1.387 63.714 62.300 0.045 0.000 1.018 155 V CB -1.335 30.538 31.823 0.083 0.000 0.641 155 V HN 0.234 nan 8.190 nan 0.000 0.445 156 P HA 0.404 nan 4.420 nan 0.000 0.292 156 P C -0.827 176.552 177.300 0.133 0.000 1.300 156 P CA 0.123 63.268 63.100 0.074 0.000 0.900 156 P CB 2.380 34.111 31.700 0.051 0.000 1.139 157 T N -0.071 114.530 114.554 0.077 0.000 2.894 157 T HA 0.305 4.657 4.350 0.004 0.000 0.309 157 T C 0.412 175.064 174.700 -0.080 0.000 1.208 157 T CA -0.623 61.471 62.100 -0.011 0.000 1.016 157 T CB 1.178 70.054 68.868 0.014 0.000 1.192 157 T HN 0.254 nan 8.240 nan 0.000 0.491 158 K N 2.070 122.369 120.400 -0.168 0.000 2.404 158 K HA 0.324 4.646 4.320 0.004 0.000 0.194 158 K C 0.474 177.009 176.600 -0.109 0.000 1.023 158 K CA -0.020 56.201 56.287 -0.110 0.000 1.094 158 K CB 0.046 32.485 32.500 -0.101 0.000 0.841 158 K HN 0.471 nan 8.250 nan 0.000 0.523 159 L N 1.733 122.868 121.223 -0.147 0.000 2.456 159 L HA 0.022 4.364 4.340 0.004 0.000 0.272 159 L C 0.262 177.107 176.870 -0.041 0.000 1.189 159 L CA -0.086 54.696 54.840 -0.098 0.000 0.846 159 L CB 0.927 42.925 42.059 -0.103 0.000 1.111 159 L HN -0.003 nan 8.230 nan 0.000 0.475 160 S N 1.173 116.860 115.700 -0.023 0.000 2.548 160 S HA 0.266 4.739 4.470 0.004 0.000 0.277 160 S C 0.479 175.084 174.600 0.008 0.000 1.315 160 S CA -0.671 57.526 58.200 -0.005 0.000 1.050 160 S CB 1.273 64.472 63.200 -0.001 0.000 0.918 160 S HN 0.776 nan 8.310 nan 0.000 0.497 161 G N 1.161 109.970 108.800 0.015 0.000 2.340 161 G HA2 0.187 4.149 3.960 0.004 0.000 0.245 161 G HA3 0.187 4.149 3.960 0.004 0.000 0.245 161 G C 0.482 175.397 174.900 0.025 0.000 1.294 161 G CA -0.631 44.484 45.100 0.025 0.000 0.896 161 G HN 0.942 nan 8.290 nan 0.000 0.522 162 N N 0.033 118.752 118.700 0.032 0.000 2.170 162 N HA 0.137 4.879 4.740 0.004 0.000 0.222 162 N C 0.354 175.885 175.510 0.034 0.000 1.218 162 N CA -0.454 52.615 53.050 0.031 0.000 0.889 162 N CB 0.654 39.161 38.487 0.034 0.000 1.083 162 N HN 0.410 nan 8.380 nan 0.000 0.520 163 K N 0.879 121.302 120.400 0.038 0.000 2.865 163 K HA 0.345 4.668 4.320 0.004 0.000 0.215 163 K C 0.210 176.835 176.600 0.042 0.000 1.120 163 K CA 0.033 56.345 56.287 0.041 0.000 1.037 163 K CB 0.393 32.922 32.500 0.049 0.000 1.233 163 K HN 0.234 nan 8.250 nan 0.000 0.577 164 G N 2.339 111.160 108.800 0.035 0.000 2.514 164 G HA2 -0.300 3.663 3.960 0.004 0.000 0.265 164 G HA3 -0.300 3.663 3.960 0.004 0.000 0.265 164 G C 0.244 175.164 174.900 0.034 0.000 1.150 164 G CA 0.170 45.291 45.100 0.034 0.000 0.959 164 G HN 0.558 nan 8.290 nan 0.000 0.556 165 E N 1.298 121.521 120.200 0.037 0.000 2.463 165 E HA 0.472 4.824 4.350 0.004 0.000 0.193 165 E C 0.998 177.621 176.600 0.039 0.000 1.041 165 E CA 0.416 56.836 56.400 0.034 0.000 0.879 165 E CB 0.634 30.354 29.700 0.032 0.000 0.997 165 E HN 0.783 nan 8.360 nan 0.000 0.478 166 A N 0.984 123.832 122.820 0.047 0.000 2.306 166 A HA 0.467 4.790 4.320 0.004 0.000 0.330 166 A C -0.081 177.536 177.584 0.054 0.000 1.146 166 A CA -0.510 51.559 52.037 0.054 0.000 0.827 166 A CB 1.205 20.245 19.000 0.066 0.000 1.178 166 A HN 0.021 nan 8.150 nan 0.000 0.490 167 V N 2.402 122.352 119.914 0.059 0.000 2.318 167 V HA 0.389 4.511 4.120 0.004 0.000 0.271 167 V C -0.539 175.602 176.094 0.079 0.000 1.030 167 V CA -0.205 62.133 62.300 0.064 0.000 0.844 167 V CB 0.708 32.572 31.823 0.068 0.000 1.015 167 V HN 0.562 nan 8.190 nan 0.000 0.460 168 V N 3.826 123.787 119.914 0.078 0.000 2.483 168 V HA 0.434 4.556 4.120 0.004 0.000 0.297 168 V C 0.475 176.625 176.094 0.093 0.000 1.027 168 V CA -0.705 61.649 62.300 0.090 0.000 0.855 168 V CB 1.326 33.198 31.823 0.082 0.000 0.995 168 V HN 1.024 nan 8.190 nan 0.000 0.424 169 E N 2.284 122.557 120.200 0.123 0.000 2.228 169 E HA -0.248 4.104 4.350 0.004 0.000 0.213 169 E C 0.174 176.838 176.600 0.107 0.000 1.282 169 E CA 0.536 57.014 56.400 0.131 0.000 0.707 169 E CB -0.442 29.318 29.700 0.101 0.000 1.150 169 E HN 0.995 nan 8.360 nan 0.000 0.362 170 A N 1.529 124.413 122.820 0.107 0.000 2.294 170 A HA 0.481 4.803 4.320 0.004 0.000 0.330 170 A C -0.023 177.619 177.584 0.097 0.000 1.133 170 A CA -0.258 51.828 52.037 0.083 0.000 0.836 170 A CB 1.080 20.118 19.000 0.063 0.000 1.190 170 A HN 0.434 nan 8.150 nan 0.000 0.492 171 E N 0.890 121.136 120.200 0.075 0.000 2.316 171 E HA 0.397 4.750 4.350 0.004 0.000 0.275 171 E C -1.366 175.271 176.600 0.061 0.000 1.029 171 E CA -0.213 56.238 56.400 0.084 0.000 0.871 171 E CB 0.534 30.271 29.700 0.063 0.000 1.022 171 E HN 0.542 nan 8.360 nan 0.000 0.418 172 L N 5.931 127.206 121.223 0.085 0.000 2.404 172 L HA 0.334 4.676 4.340 0.004 0.000 0.272 172 L C -1.277 175.621 176.870 0.046 0.000 0.980 172 L CA -0.949 53.883 54.840 -0.013 0.000 0.836 172 L CB 1.842 43.860 42.059 -0.068 0.000 1.238 172 L HN 0.434 nan 8.230 nan 0.000 0.408 173 V N 5.739 125.687 119.914 0.058 0.000 2.389 173 V HA 0.210 4.332 4.120 0.004 0.000 0.264 173 V C 0.167 176.362 176.094 0.169 0.000 1.049 173 V CA -0.365 62.008 62.300 0.122 0.000 0.932 173 V CB 1.362 33.244 31.823 0.099 0.000 1.011 173 V HN 0.445 nan 8.190 nan 0.000 0.475 174 V N 4.476 124.461 119.914 0.119 0.000 2.334 174 V HA 0.350 4.472 4.120 0.004 0.000 0.281 174 V C 0.479 176.609 176.094 0.059 0.000 1.016 174 V CA -0.419 61.880 62.300 -0.003 0.000 0.832 174 V CB 0.935 32.484 31.823 -0.455 0.000 0.999 174 V HN 1.002 nan 8.190 nan 0.000 0.439 175 D N 4.516 124.930 120.400 0.023 0.000 2.689 175 D HA -0.190 4.453 4.640 0.004 0.000 0.237 175 D C 1.317 177.648 176.300 0.051 0.000 1.148 175 D CA 1.969 55.982 54.000 0.021 0.000 0.656 175 D CB -1.066 39.750 40.800 0.026 0.000 1.050 175 D HN 1.396 nan 8.370 nan 0.000 0.426 176 G N -2.189 106.644 108.800 0.054 0.000 2.179 176 G HA2 -0.274 3.688 3.960 0.004 0.000 0.260 176 G HA3 -0.274 3.688 3.960 0.004 0.000 0.260 176 G C 0.369 175.315 174.900 0.076 0.000 0.977 176 G CA 0.360 45.493 45.100 0.054 0.000 0.641 176 G HN 0.901 nan 8.290 nan 0.000 0.533 177 V N 1.169 121.159 119.914 0.127 0.000 2.459 177 V HA 0.650 4.772 4.120 0.004 0.000 0.295 177 V C 0.505 176.719 176.094 0.200 0.000 1.029 177 V CA -0.356 62.028 62.300 0.140 0.000 0.874 177 V CB 1.881 33.822 31.823 0.196 0.000 0.985 177 V HN 0.274 nan 8.190 nan 0.000 0.438 178 S N 4.061 119.816 115.700 0.093 0.000 2.439 178 S HA 0.437 4.910 4.470 0.004 0.000 0.282 178 S C -0.879 173.775 174.600 0.091 0.000 1.170 178 S CA -0.366 57.903 58.200 0.115 0.000 1.054 178 S CB 0.158 63.390 63.200 0.053 0.000 0.956 178 S HN 0.595 nan 8.310 nan 0.000 0.490 179 W N 2.101 123.439 121.300 0.063 0.000 2.647 179 W HA 0.460 5.123 4.660 0.004 0.000 0.353 179 W C 0.298 176.881 176.519 0.107 0.000 1.080 179 W CA -0.850 56.568 57.345 0.123 0.000 1.208 179 W CB 0.909 30.497 29.460 0.213 0.000 1.396 179 W HN 0.481 nan 8.180 nan 0.000 0.573 180 N N 0.819 119.748 118.700 0.382 0.000 2.372 180 N HA 0.617 5.359 4.740 0.004 0.000 0.291 180 N C -1.262 174.430 175.510 0.303 0.000 1.024 180 N CA -0.574 52.636 53.050 0.266 0.000 0.873 180 N CB 1.851 40.457 38.487 0.199 0.000 1.206 180 N HN 0.235 nan 8.380 nan 0.000 0.486 181 V N -0.690 119.364 119.914 0.233 0.000 3.078 181 V HA 0.691 4.813 4.120 0.004 0.000 0.311 181 V C -0.471 175.721 176.094 0.164 0.000 1.138 181 V CA -0.543 61.877 62.300 0.199 0.000 1.007 181 V CB 1.926 33.874 31.823 0.208 0.000 1.045 181 V HN 0.450 nan 8.190 nan 0.000 0.432 182 T N 1.648 116.283 114.554 0.136 0.000 2.841 182 T HA 0.587 4.939 4.350 0.004 0.000 0.283 182 T C -0.706 174.045 174.700 0.086 0.000 1.000 182 T CA -0.199 61.974 62.100 0.122 0.000 0.977 182 T CB 1.183 70.142 68.868 0.152 0.000 0.979 182 T HN 1.015 nan 8.240 nan 0.000 0.446 183 C N 3.266 122.621 119.300 0.093 0.000 2.351 183 C HA 0.900 5.362 4.460 0.004 0.000 0.326 183 C C 0.068 175.088 174.990 0.050 0.000 1.272 183 C CA -0.781 58.292 59.018 0.091 0.000 1.650 183 C CB 0.240 28.078 27.740 0.164 0.000 2.257 183 C HN 0.800 nan 8.230 nan 0.000 0.505 184 V N 2.717 122.648 119.914 0.028 0.000 2.932 184 V HA 0.865 4.988 4.120 0.004 0.000 0.307 184 V C -0.652 175.461 176.094 0.033 0.000 1.147 184 V CA -0.020 62.276 62.300 -0.006 0.000 0.951 184 V CB 2.194 33.962 31.823 -0.092 0.000 1.031 184 V HN 0.901 nan 8.190 nan 0.000 0.426 185 S N 6.295 122.001 115.700 0.010 0.000 2.501 185 S HA 0.737 5.210 4.470 0.004 0.000 0.301 185 S C -0.114 174.485 174.600 -0.001 0.000 1.096 185 S CA -0.806 57.417 58.200 0.038 0.000 1.063 185 S CB 1.645 64.848 63.200 0.005 0.000 1.042 185 S HN 0.845 nan 8.310 nan 0.000 0.494 186 M N 3.858 123.483 119.600 0.042 0.000 2.785 186 M HA 0.295 4.778 4.480 0.004 0.000 0.374 186 M C 1.197 177.478 176.300 -0.031 0.000 1.221 186 M CA 0.464 55.740 55.300 -0.040 0.000 0.912 186 M CB -0.300 32.260 32.600 -0.066 0.000 1.355 186 M HN 1.117 nan 8.290 nan 0.000 0.513 187 G N 1.619 110.402 108.800 -0.028 0.000 2.475 187 G HA2 -0.249 3.713 3.960 0.004 0.000 0.209 187 G HA3 -0.249 3.713 3.960 0.004 0.000 0.209 187 G C 0.113 174.992 174.900 -0.036 0.000 1.127 187 G CA 0.116 45.191 45.100 -0.040 0.000 0.681 187 G HN 0.540 nan 8.290 nan 0.000 0.517 188 N N 2.399 121.082 118.700 -0.028 0.000 2.472 188 N HA 0.671 5.413 4.740 0.004 0.000 0.289 188 N C -3.003 172.402 175.510 -0.176 0.000 1.156 188 N CA -2.150 50.840 53.050 -0.100 0.000 0.940 188 N CB 1.921 40.335 38.487 -0.121 0.000 1.200 188 N HN 0.355 nan 8.380 nan 0.000 0.511 189 P HA 0.261 nan 4.420 nan 0.000 0.284 189 P C -1.069 175.842 177.300 -0.647 0.000 1.253 189 P CA 0.113 63.034 63.100 -0.299 0.000 0.800 189 P CB 0.825 32.423 31.700 -0.171 0.000 0.961 190 H N 0.754 119.715 119.070 -0.182 0.000 2.771 190 H HA 0.275 4.833 4.556 0.004 0.000 0.361 190 H C -0.633 174.537 175.328 -0.263 0.000 1.108 190 H CA -0.438 55.469 56.048 -0.235 0.000 1.201 190 H CB 2.084 31.732 29.762 -0.191 0.000 1.681 190 H HN 0.455 nan 8.280 nan 0.000 0.534 191 C N 5.743 124.879 119.300 -0.272 0.000 2.316 191 C HA 0.566 5.028 4.460 0.004 0.000 0.324 191 C C -0.558 174.252 174.990 -0.300 0.000 1.226 191 C CA -0.530 58.327 59.018 -0.270 0.000 1.450 191 C CB -1.785 25.674 27.740 -0.468 0.000 2.123 191 C HN 0.550 nan 8.230 nan 0.000 0.454 192 I N 5.026 125.471 120.570 -0.209 0.000 2.412 192 I HA 0.595 4.767 4.170 0.004 0.000 0.296 192 I C 0.590 176.535 176.117 -0.288 0.000 0.987 192 I CA 0.338 61.447 61.300 -0.318 0.000 1.180 192 I CB 1.958 39.816 38.000 -0.237 0.000 1.340 192 I HN 0.627 nan 8.210 nan 0.000 0.455 193 T N 4.782 119.064 114.554 -0.455 0.000 2.912 193 T HA 0.555 4.907 4.350 0.004 0.000 0.299 193 T C -0.261 174.265 174.700 -0.290 0.000 1.052 193 T CA -0.236 61.759 62.100 -0.175 0.000 0.996 193 T CB 0.566 69.459 68.868 0.042 0.000 1.070 193 T HN 0.316 nan 8.240 nan 0.000 0.465 194 F N 2.570 122.609 119.950 0.149 0.000 2.661 194 F HA 0.603 5.132 4.527 0.004 0.000 0.306 194 F C 1.387 177.285 175.800 0.164 0.000 1.094 194 F CA 0.185 58.266 58.000 0.134 0.000 1.254 194 F CB 0.983 40.034 39.000 0.085 0.000 1.040 194 F HN 0.945 nan 8.300 nan 0.000 0.562 195 G N 0.091 109.109 108.800 0.364 0.000 2.369 195 G HA2 0.076 4.039 3.960 0.004 0.000 0.307 195 G HA3 0.076 4.039 3.960 0.004 0.000 0.307 195 G C -1.343 173.615 174.900 0.097 0.000 1.327 195 G CA -1.357 43.874 45.100 0.219 0.000 0.963 195 G HN -0.063 nan 8.290 nan 0.000 0.590 196 K N 0.184 120.412 120.400 -0.287 0.000 2.168 196 K HA 0.337 4.659 4.320 0.004 0.000 0.258 196 K C 0.636 177.160 176.600 -0.127 0.000 1.010 196 K CA -0.458 55.564 56.287 -0.441 0.000 0.929 196 K CB 0.968 33.049 32.500 -0.698 0.000 0.998 196 K HN 0.572 nan 8.250 nan 0.000 0.479 197 K N 0.779 121.140 120.400 -0.066 0.000 2.447 197 K HA -0.038 4.285 4.320 0.004 0.000 0.281 197 K C 0.473 177.053 176.600 -0.034 0.000 1.031 197 K CA 0.930 57.215 56.287 -0.002 0.000 1.019 197 K CB 0.009 32.524 32.500 0.025 0.000 0.918 197 K HN 0.768 nan 8.250 nan 0.000 0.476 198 G N 2.590 111.382 108.800 -0.013 0.000 2.179 198 G HA2 -0.237 3.725 3.960 0.004 0.000 0.257 198 G HA3 -0.237 3.725 3.960 0.004 0.000 0.257 198 G C 0.227 175.105 174.900 -0.036 0.000 1.010 198 G CA 0.155 45.243 45.100 -0.019 0.000 0.736 198 G HN 0.950 nan 8.290 nan 0.000 0.513 199 G N -0.537 108.234 108.800 -0.048 0.000 2.644 199 G HA2 0.850 4.812 3.960 0.004 0.000 0.307 199 G HA3 0.850 4.812 3.960 0.004 0.000 0.307 199 G C -1.322 173.560 174.900 -0.030 0.000 1.250 199 G CA -0.421 44.641 45.100 -0.063 0.000 0.996 199 G HN 0.341 nan 8.290 nan 0.000 0.489 200 P HA 0.248 nan 4.420 nan 0.000 0.279 200 P C -0.561 176.753 177.300 0.023 0.000 1.282 200 P CA -0.716 62.383 63.100 -0.001 0.000 0.788 200 P CB 0.859 32.556 31.700 -0.005 0.000 1.139 201 N N -0.627 118.098 118.700 0.042 0.000 2.371 201 N HA 0.177 4.920 4.740 0.004 0.000 0.243 201 N C 0.123 175.677 175.510 0.074 0.000 1.287 201 N CA -0.082 53.015 53.050 0.078 0.000 0.911 201 N CB 0.016 38.546 38.487 0.073 0.000 1.142 201 N HN 0.319 nan 8.380 nan 0.000 0.451 202 L N 1.084 122.373 121.223 0.110 0.000 2.379 202 L HA 0.339 4.681 4.340 0.004 0.000 0.269 202 L C 0.763 177.677 176.870 0.073 0.000 1.084 202 L CA -0.519 54.381 54.840 0.100 0.000 0.802 202 L CB 0.766 42.921 42.059 0.160 0.000 1.175 202 L HN 0.145 nan 8.230 nan 0.000 0.448 203 K N 2.404 122.835 120.400 0.051 0.000 2.419 203 K HA 0.145 4.467 4.320 0.004 0.000 0.244 203 K C 0.877 177.493 176.600 0.026 0.000 1.045 203 K CA -0.165 56.141 56.287 0.032 0.000 1.004 203 K CB 1.558 34.069 32.500 0.019 0.000 1.376 203 K HN 0.587 nan 8.250 nan 0.000 0.460 204 V N -1.114 118.820 119.914 0.033 0.000 2.453 204 V HA -0.250 3.872 4.120 0.004 0.000 0.252 204 V C 1.166 177.248 176.094 -0.019 0.000 1.068 204 V CA 1.597 63.906 62.300 0.016 0.000 1.070 204 V CB -0.227 31.621 31.823 0.042 0.000 0.664 204 V HN 0.402 nan 8.190 nan 0.000 0.461 205 D N 0.524 120.920 120.400 -0.007 0.000 2.310 205 D HA -0.087 4.555 4.640 0.004 0.000 0.212 205 D C 1.596 177.883 176.300 -0.021 0.000 0.965 205 D CA 1.319 55.312 54.000 -0.013 0.000 0.879 205 D CB -0.268 40.530 40.800 -0.002 0.000 0.921 205 D HN 0.558 nan 8.370 nan 0.000 0.510 206 D N -0.229 120.159 120.400 -0.019 0.000 2.349 206 D HA 0.052 4.694 4.640 0.004 0.000 0.215 206 D C 0.773 177.051 176.300 -0.038 0.000 1.016 206 D CA 0.014 54.002 54.000 -0.019 0.000 0.870 206 D CB 0.472 41.268 40.800 -0.007 0.000 0.917 206 D HN 0.229 nan 8.370 nan 0.000 0.524 207 L N 0.848 122.027 121.223 -0.073 0.000 2.439 207 L HA 0.138 4.480 4.340 0.004 0.000 0.269 207 L C 0.874 177.665 176.870 -0.131 0.000 1.179 207 L CA -0.119 54.641 54.840 -0.132 0.000 0.828 207 L CB 0.524 42.400 42.059 -0.305 0.000 1.106 207 L HN -0.176 nan 8.230 nan 0.000 0.467 208 N N 2.158 120.782 118.700 -0.127 0.000 2.801 208 N HA 0.202 4.944 4.740 0.004 0.000 0.235 208 N C 1.019 176.422 175.510 -0.177 0.000 1.069 208 N CA -0.354 52.631 53.050 -0.108 0.000 0.946 208 N CB 0.536 38.982 38.487 -0.068 0.000 1.212 208 N HN 0.649 nan 8.380 nan 0.000 0.509 209 L N 2.985 124.099 121.223 -0.182 0.000 2.012 209 L HA -0.090 4.252 4.340 0.004 0.000 0.210 209 L C -0.708 175.922 176.870 -0.399 0.000 1.073 209 L CA 1.522 56.224 54.840 -0.231 0.000 0.748 209 L CB -1.412 40.664 42.059 0.028 0.000 0.891 209 L HN 0.478 nan 8.230 nan 0.000 0.431 210 P HA -0.166 nan 4.420 nan 0.000 0.221 210 P C 1.401 178.489 177.300 -0.354 0.000 1.145 210 P CA 1.180 64.096 63.100 -0.307 0.000 0.795 210 P CB 0.097 31.787 31.700 -0.017 0.000 0.775 211 E N -0.728 119.318 120.200 -0.257 0.000 2.045 211 E HA -0.036 4.316 4.350 0.004 0.000 0.190 211 E C 1.782 178.265 176.600 -0.196 0.000 0.968 211 E CA 0.673 56.969 56.400 -0.175 0.000 0.813 211 E CB -0.559 29.085 29.700 -0.094 0.000 0.780 211 E HN 0.092 nan 8.360 nan 0.000 0.455 212 I N 0.858 121.309 120.570 -0.197 0.000 2.406 212 I HA 0.008 4.180 4.170 0.004 0.000 0.249 212 I C 2.072 178.112 176.117 -0.128 0.000 1.122 212 I CA 1.478 62.726 61.300 -0.087 0.000 1.431 212 I CB -0.549 37.434 38.000 -0.028 0.000 1.087 212 I HN 0.131 nan 8.210 nan 0.000 0.424 213 G N 1.451 109.953 108.800 -0.497 0.000 2.553 213 G HA2 -0.239 3.724 3.960 0.004 0.000 0.218 213 G HA3 -0.239 3.724 3.960 0.004 0.000 0.218 213 G C -0.434 174.014 174.900 -0.753 0.000 1.195 213 G CA 1.175 45.756 45.100 -0.866 0.000 0.779 213 G HN 0.322 nan 8.290 nan 0.000 0.577 214 P HA -0.024 nan 4.420 nan 0.000 0.219 214 P C 1.637 179.002 177.300 0.109 0.000 1.146 214 P CA 1.294 64.354 63.100 -0.068 0.000 0.808 214 P CB -0.005 31.697 31.700 0.002 0.000 0.779 215 K N -2.054 118.366 120.400 0.034 0.000 2.211 215 K HA -0.062 4.260 4.320 0.004 0.000 0.203 215 K C 1.688 178.344 176.600 0.094 0.000 1.050 215 K CA 1.148 57.465 56.287 0.050 0.000 0.945 215 K CB -0.398 32.088 32.500 -0.023 0.000 0.732 215 K HN 0.173 nan 8.250 nan 0.000 0.451 216 F N 1.192 121.142 119.950 -0.001 0.000 2.220 216 F HA -0.026 4.503 4.527 0.004 0.000 0.290 216 F C 2.504 178.329 175.800 0.042 0.000 1.080 216 F CA 0.826 58.835 58.000 0.014 0.000 1.318 216 F CB -0.213 38.696 39.000 -0.152 0.000 1.063 216 F HN 0.042 nan 8.300 nan 0.000 0.498 217 E N -0.296 120.025 120.200 0.202 0.000 2.070 217 E HA -0.252 4.100 4.350 0.004 0.000 0.197 217 E C 1.229 177.758 176.600 -0.118 0.000 1.004 217 E CA 1.659 58.065 56.400 0.008 0.000 0.805 217 E CB -0.149 29.565 29.700 0.023 0.000 0.744 217 E HN 0.453 nan 8.360 nan 0.000 0.451 218 H N -1.276 117.910 119.070 0.194 0.000 2.505 218 H HA 0.076 4.634 4.556 0.004 0.000 0.289 218 H C -0.283 175.140 175.328 0.157 0.000 1.052 218 H CA -0.072 56.067 56.048 0.150 0.000 1.156 218 H CB -0.394 29.423 29.762 0.092 0.000 1.507 218 H HN 0.248 nan 8.280 nan 0.000 0.548 219 H N 2.226 121.428 119.070 0.220 0.000 2.972 219 H HA -0.064 4.494 4.556 0.004 0.000 0.343 219 H C 1.591 176.981 175.328 0.103 0.000 1.054 219 H CA 0.507 56.646 56.048 0.151 0.000 1.412 219 H CB 0.999 30.876 29.762 0.192 0.000 1.385 219 H HN 0.457 nan 8.280 nan 0.000 0.600 220 E N 3.811 123.952 120.200 -0.098 0.000 2.267 220 E HA -0.197 4.155 4.350 0.004 0.000 0.197 220 E C 0.934 177.560 176.600 0.043 0.000 0.998 220 E CA 0.911 57.299 56.400 -0.021 0.000 0.830 220 E CB -0.003 29.625 29.700 -0.119 0.000 0.751 220 E HN 0.596 nan 8.360 nan 0.000 0.491 221 M N 0.312 120.003 119.600 0.151 0.000 2.618 221 M HA 0.143 4.625 4.480 0.004 0.000 0.240 221 M C -0.323 175.585 176.300 -0.655 0.000 1.123 221 M CA 0.502 55.617 55.300 -0.308 0.000 1.060 221 M CB -0.299 31.961 32.600 -0.567 0.000 1.535 221 M HN 0.028 nan 8.290 nan 0.000 0.507 222 F N 0.024 120.033 119.950 0.099 0.000 2.564 222 F HA 0.357 4.886 4.527 0.004 0.000 0.368 222 F C -1.697 174.127 175.800 0.040 0.000 1.127 222 F CA -2.433 55.594 58.000 0.045 0.000 1.170 222 F CB 0.467 39.486 39.000 0.032 0.000 1.397 222 F HN -0.041 nan 8.300 nan 0.000 0.493 223 P HA -0.210 nan 4.420 nan 0.000 0.217 223 P C 1.040 178.394 177.300 0.091 0.000 1.148 223 P CA 1.519 64.671 63.100 0.086 0.000 0.834 223 P CB 0.377 32.108 31.700 0.051 0.000 0.783 224 A N -2.278 120.601 122.820 0.099 0.000 2.500 224 A HA 0.338 4.660 4.320 0.004 0.000 0.267 224 A C 0.252 177.866 177.584 0.049 0.000 1.290 224 A CA -0.232 51.842 52.037 0.061 0.000 0.928 224 A CB -0.529 18.492 19.000 0.035 0.000 1.066 224 A HN -0.039 nan 8.150 nan 0.000 0.516 225 R N -2.503 118.054 120.500 0.095 0.000 4.000 225 R HA -0.083 4.260 4.340 0.004 0.000 0.425 225 R C -0.179 176.089 176.300 -0.053 0.000 0.241 225 R CA 0.921 57.044 56.100 0.039 0.000 1.350 225 R CB -1.337 28.933 30.300 -0.051 0.000 1.117 225 R HN 0.531 nan 8.270 nan 0.000 0.506 226 T N -0.697 113.740 114.554 -0.195 0.000 2.840 226 T HA 0.384 4.737 4.350 0.004 0.000 0.317 226 T C -1.590 172.910 174.700 -0.333 0.000 1.401 226 T CA -0.904 60.967 62.100 -0.382 0.000 1.028 226 T CB 1.208 69.550 68.868 -0.875 0.000 1.317 226 T HN 0.473 nan 8.240 nan 0.000 0.495 227 N N 1.618 120.080 118.700 -0.398 0.000 2.508 227 N HA 0.516 5.259 4.740 0.004 0.000 0.285 227 N C -0.896 174.442 175.510 -0.286 0.000 1.144 227 N CA -0.185 52.690 53.050 -0.291 0.000 0.978 227 N CB 1.645 39.928 38.487 -0.340 0.000 1.180 227 N HN 0.572 nan 8.380 nan 0.000 0.484 228 T N 1.297 115.720 114.554 -0.218 0.000 2.879 228 T HA 0.329 4.682 4.350 0.004 0.000 0.290 228 T C -0.707 173.717 174.700 -0.460 0.000 0.993 228 T CA -0.634 61.197 62.100 -0.448 0.000 0.975 228 T CB 1.375 69.859 68.868 -0.640 0.000 0.981 228 T HN 0.301 nan 8.240 nan 0.000 0.439 229 E N 1.854 121.721 120.200 -0.554 0.000 2.158 229 E HA 0.534 4.887 4.350 0.004 0.000 0.271 229 E C -1.119 175.089 176.600 -0.653 0.000 0.911 229 E CA -0.453 55.695 56.400 -0.420 0.000 0.767 229 E CB 1.018 30.560 29.700 -0.263 0.000 1.120 229 E HN 0.451 nan 8.360 nan 0.000 0.405 230 F N 1.999 121.802 119.950 -0.246 0.000 2.404 230 F HA 0.452 4.981 4.527 0.004 0.000 0.354 230 F C -0.133 175.546 175.800 -0.201 0.000 1.122 230 F CA -0.921 56.944 58.000 -0.225 0.000 1.080 230 F CB 0.947 39.857 39.000 -0.150 0.000 1.131 230 F HN 0.117 nan 8.300 nan 0.000 0.471 231 V N 2.456 122.275 119.914 -0.159 0.000 2.680 231 V HA 0.435 4.557 4.120 0.004 0.000 0.309 231 V C -0.624 175.501 176.094 0.051 0.000 1.052 231 V CA -1.001 61.208 62.300 -0.152 0.000 0.908 231 V CB 1.976 33.513 31.823 -0.478 0.000 1.001 231 V HN 0.741 nan 8.190 nan 0.000 0.431 232 E N 2.739 122.997 120.200 0.096 0.000 2.182 232 E HA 0.503 4.855 4.350 0.004 0.000 0.258 232 E C -1.507 175.158 176.600 0.109 0.000 0.879 232 E CA -0.509 55.960 56.400 0.116 0.000 0.754 232 E CB 1.951 31.685 29.700 0.056 0.000 1.162 232 E HN 0.506 nan 8.360 nan 0.000 0.419 233 V N 6.814 126.820 119.914 0.153 0.000 2.470 233 V HA 0.055 4.177 4.120 0.004 0.000 0.276 233 V C 1.190 177.301 176.094 0.028 0.000 1.040 233 V CA 0.180 62.542 62.300 0.103 0.000 1.008 233 V CB 0.938 32.817 31.823 0.094 0.000 0.990 233 V HN 0.840 nan 8.190 nan 0.000 0.477 234 L N 3.645 124.850 121.223 -0.030 0.000 2.316 234 L HA 0.221 4.563 4.340 0.004 0.000 0.207 234 L C 0.989 177.876 176.870 0.030 0.000 1.070 234 L CA 0.742 55.547 54.840 -0.059 0.000 0.820 234 L CB 0.317 42.209 42.059 -0.279 0.000 0.992 234 L HN 0.840 nan 8.230 nan 0.000 0.466 235 S N -2.044 113.698 115.700 0.072 0.000 2.636 235 S HA 0.316 4.788 4.470 0.004 0.000 0.268 235 S C 0.151 174.806 174.600 0.090 0.000 1.159 235 S CA -0.870 57.384 58.200 0.091 0.000 0.815 235 S CB 1.297 64.575 63.200 0.129 0.000 1.130 235 S HN 0.005 nan 8.310 nan 0.000 0.471 236 R N 0.649 121.192 120.500 0.071 0.000 2.328 236 R HA 0.053 4.395 4.340 0.004 0.000 0.207 236 R C 0.909 177.260 176.300 0.084 0.000 1.056 236 R CA 1.205 57.343 56.100 0.062 0.000 1.016 236 R CB -0.288 30.037 30.300 0.042 0.000 0.872 236 R HN 0.783 nan 8.270 nan 0.000 0.471 237 S N -1.643 114.122 115.700 0.108 0.000 2.937 237 S HA 0.092 4.565 4.470 0.004 0.000 0.252 237 S C -0.497 174.208 174.600 0.174 0.000 1.022 237 S CA -0.673 57.594 58.200 0.112 0.000 1.079 237 S CB 0.321 63.565 63.200 0.074 0.000 1.035 237 S HN 0.220 nan 8.310 nan 0.000 0.594 238 H N 0.805 119.909 119.070 0.058 0.000 3.181 238 H HA 0.623 5.182 4.556 0.004 0.000 0.331 238 H C -1.623 173.748 175.328 0.071 0.000 0.988 238 H CA -0.814 55.269 56.048 0.058 0.000 1.449 238 H CB 0.544 30.335 29.762 0.048 0.000 1.749 238 H HN 0.319 nan 8.280 nan 0.000 0.501 239 L N 4.104 125.409 121.223 0.135 0.000 2.346 239 L HA 0.520 4.863 4.340 0.004 0.000 0.274 239 L C -0.096 176.764 176.870 -0.015 0.000 1.007 239 L CA -0.916 53.950 54.840 0.044 0.000 0.818 239 L CB 2.263 44.393 42.059 0.118 0.000 1.284 239 L HN 0.403 nan 8.230 nan 0.000 0.424 240 K N 3.558 123.931 120.400 -0.045 0.000 2.221 240 K HA 0.795 5.117 4.320 0.004 0.000 0.258 240 K C -1.014 175.591 176.600 0.007 0.000 0.944 240 K CA -0.620 55.649 56.287 -0.031 0.000 0.823 240 K CB 1.749 34.213 32.500 -0.061 0.000 1.113 240 K HN 0.627 nan 8.250 nan 0.000 0.431 241 M N 0.871 120.481 119.600 0.017 0.000 2.622 241 M HA 0.572 5.055 4.480 0.004 0.000 0.276 241 M C -1.544 174.781 176.300 0.043 0.000 1.265 241 M CA -0.664 54.649 55.300 0.022 0.000 0.850 241 M CB 2.060 34.656 32.600 -0.007 0.000 1.720 241 M HN 0.410 nan 8.290 nan 0.000 0.465 242 R N 0.422 120.971 120.500 0.081 0.000 2.771 242 R HA 0.915 5.257 4.340 0.004 0.000 0.274 242 R C -1.856 174.547 176.300 0.171 0.000 0.987 242 R CA -1.137 55.024 56.100 0.102 0.000 0.908 242 R CB 2.822 33.169 30.300 0.078 0.000 1.213 242 R HN 0.762 nan 8.270 nan 0.000 0.468 243 V N 2.239 122.242 119.914 0.148 0.000 2.925 243 V HA 0.574 4.696 4.120 0.004 0.000 0.311 243 V C -1.637 174.581 176.094 0.207 0.000 1.104 243 V CA -0.667 61.721 62.300 0.147 0.000 0.954 243 V CB 2.460 34.305 31.823 0.036 0.000 1.022 243 V HN 0.814 nan 8.190 nan 0.000 0.427 244 W N 6.483 127.808 121.300 0.041 0.000 2.336 244 W HA 0.539 5.201 4.660 0.005 0.000 0.315 244 W C -0.538 175.953 176.519 -0.046 0.000 1.016 244 W CA -0.510 56.846 57.345 0.019 0.000 1.318 244 W CB 1.524 31.024 29.460 0.066 0.000 1.247 244 W HN 0.721 nan 8.180 nan 0.000 0.414 245 E N 3.677 123.609 120.200 -0.447 0.000 2.343 245 E HA 0.139 4.491 4.350 0.004 0.000 0.269 245 E C 0.115 176.490 176.600 -0.374 0.000 1.047 245 E CA -0.624 55.583 56.400 -0.322 0.000 0.874 245 E CB 1.689 31.244 29.700 -0.242 0.000 1.033 245 E HN 0.322 nan 8.360 nan 0.000 0.409 246 R N 1.110 121.477 120.500 -0.222 0.000 2.522 246 R HA 0.024 4.366 4.340 0.004 0.000 0.284 246 R C 0.830 177.036 176.300 -0.156 0.000 1.032 246 R CA 1.116 57.111 56.100 -0.176 0.000 1.049 246 R CB -0.079 30.125 30.300 -0.160 0.000 0.956 246 R HN 0.827 nan 8.270 nan 0.000 0.422 247 G N 2.378 111.106 108.800 -0.120 0.000 2.205 247 G HA2 -0.384 3.578 3.960 0.004 0.000 0.269 247 G HA3 -0.384 3.578 3.960 0.004 0.000 0.269 247 G C 0.449 175.279 174.900 -0.117 0.000 0.977 247 G CA 0.684 45.739 45.100 -0.075 0.000 0.652 247 G HN 0.859 nan 8.290 nan 0.000 0.539 248 A N -1.712 120.970 122.820 -0.230 0.000 2.425 248 A HA 0.697 5.020 4.320 0.004 0.000 0.201 248 A C 2.117 179.442 177.584 -0.432 0.000 1.431 248 A CA 1.593 53.483 52.037 -0.244 0.000 1.066 248 A CB 0.146 19.041 19.000 -0.175 0.000 1.318 248 A HN 2.494 nan 8.150 nan 0.000 0.534 249 G N -0.173 108.146 108.800 -0.802 0.000 2.542 249 G HA2 0.272 4.235 3.960 0.004 0.000 0.235 249 G HA3 0.272 4.235 3.960 0.004 0.000 0.235 249 G C 0.415 174.664 174.900 -1.086 0.000 1.286 249 G CA -0.197 44.011 45.100 -1.486 0.000 0.904 249 G HN 1.774 nan 8.290 nan 0.000 0.577 250 A N 1.157 123.564 122.820 -0.689 0.000 2.805 250 A HA 0.667 4.990 4.320 0.004 0.000 0.301 250 A C 1.073 178.585 177.584 -0.121 0.000 1.557 250 A CA 1.329 53.286 52.037 -0.134 0.000 1.254 250 A CB -1.046 18.058 19.000 0.173 0.000 1.114 250 A HN 2.156 nan 8.150 nan 0.000 0.553 251 T N -0.488 113.984 114.554 -0.137 0.000 2.847 251 T HA 0.459 4.811 4.350 0.004 0.000 0.279 251 T C 1.061 175.732 174.700 -0.048 0.000 0.984 251 T CA -0.658 61.379 62.100 -0.105 0.000 0.988 251 T CB 0.621 69.424 68.868 -0.108 0.000 1.040 251 T HN 0.296 nan 8.240 nan 0.000 0.528 252 L N 0.477 121.673 121.223 -0.044 0.000 2.395 252 L HA 0.388 4.730 4.340 0.004 0.000 0.218 252 L C 1.186 178.061 176.870 0.009 0.000 1.130 252 L CA 0.440 55.270 54.840 -0.017 0.000 0.826 252 L CB -0.503 41.539 42.059 -0.028 0.000 0.941 252 L HN 0.965 nan 8.230 nan 0.000 0.451 253 A N -1.551 121.277 122.820 0.013 0.000 2.583 253 A HA 0.517 4.839 4.320 0.004 0.000 0.292 253 A C -1.809 175.800 177.584 0.042 0.000 1.045 253 A CA -0.611 51.447 52.037 0.035 0.000 0.672 253 A CB 1.360 20.396 19.000 0.060 0.000 1.283 253 A HN -0.061 nan 8.150 nan 0.000 0.419 254 C N 1.152 120.473 119.300 0.035 0.000 2.620 254 C HA 0.632 5.094 4.460 0.004 0.000 0.356 254 C C 1.439 176.433 174.990 0.006 0.000 1.082 254 C CA 0.362 59.402 59.018 0.037 0.000 1.293 254 C CB 0.408 28.165 27.740 0.027 0.000 1.836 254 C HN 1.680 nan 8.230 nan 0.000 0.453 255 G N 3.091 111.898 108.800 0.011 0.000 2.404 255 G HA2 -0.127 3.835 3.960 0.004 0.000 0.215 255 G HA3 -0.127 3.835 3.960 0.004 0.000 0.215 255 G C 1.551 176.400 174.900 -0.084 0.000 1.174 255 G CA 1.851 46.937 45.100 -0.024 0.000 0.780 255 G HN 0.982 nan 8.290 nan 0.000 0.537 256 T N -0.864 113.639 114.554 -0.084 0.000 2.788 256 T HA 0.041 4.393 4.350 0.004 0.000 0.268 256 T C 2.434 176.864 174.700 -0.450 0.000 1.044 256 T CA 1.603 63.598 62.100 -0.175 0.000 1.139 256 T CB -0.607 68.261 68.868 0.001 0.000 0.867 256 T HN 0.239 nan 8.240 nan 0.000 0.454 257 G N 1.220 109.832 108.800 -0.312 0.000 2.408 257 G HA2 0.103 4.066 3.960 0.004 0.000 0.217 257 G HA3 0.103 4.066 3.960 0.004 0.000 0.217 257 G C 1.890 176.620 174.900 -0.283 0.000 1.150 257 G CA 0.694 45.564 45.100 -0.384 0.000 0.776 257 G HN 0.727 nan 8.290 nan 0.000 0.542 258 A N -0.131 122.588 122.820 -0.168 0.000 1.930 258 A HA -0.026 4.296 4.320 0.004 0.000 0.217 258 A C 2.551 180.054 177.584 -0.135 0.000 1.175 258 A CA 1.676 53.649 52.037 -0.107 0.000 0.627 258 A CB -0.873 18.100 19.000 -0.045 0.000 0.815 258 A HN 0.409 nan 8.150 nan 0.000 0.443 259 C N -1.130 118.057 119.300 -0.189 0.000 2.453 259 C HA 0.096 4.558 4.460 0.004 0.000 0.277 259 C C 3.321 178.138 174.990 -0.288 0.000 1.262 259 C CA 0.791 59.683 59.018 -0.210 0.000 1.718 259 C CB -1.228 26.374 27.740 -0.230 0.000 2.031 259 C HN 0.704 nan 8.230 nan 0.000 0.480 260 A N 1.230 123.818 122.820 -0.386 0.000 1.930 260 A HA -0.064 4.258 4.320 0.004 0.000 0.217 260 A C 1.982 179.418 177.584 -0.247 0.000 1.175 260 A CA 1.881 53.690 52.037 -0.380 0.000 0.627 260 A CB -0.574 18.096 19.000 -0.550 0.000 0.815 260 A HN 0.680 nan 8.150 nan 0.000 0.443 261 L N -2.382 118.718 121.223 -0.204 0.000 2.217 261 L HA 0.073 4.415 4.340 0.004 0.000 0.211 261 L C 1.920 178.794 176.870 0.007 0.000 1.107 261 L CA 1.281 56.055 54.840 -0.109 0.000 0.783 261 L CB -0.988 40.986 42.059 -0.141 0.000 0.919 261 L HN -0.008 nan 8.230 nan 0.000 0.442 262 V N -0.464 119.433 119.914 -0.028 0.000 2.453 262 V HA -0.166 3.957 4.120 0.004 0.000 0.247 262 V C 2.620 178.738 176.094 0.040 0.000 1.048 262 V CA 1.481 63.811 62.300 0.050 0.000 1.049 262 V CB -0.019 31.834 31.823 0.049 0.000 0.672 262 V HN 0.359 nan 8.190 nan 0.000 0.457 263 V N 0.468 120.285 119.914 -0.162 0.000 2.287 263 V HA -0.296 3.827 4.120 0.004 0.000 0.248 263 V C 2.720 178.781 176.094 -0.056 0.000 1.053 263 V CA 2.233 64.307 62.300 -0.377 0.000 1.027 263 V CB -1.088 30.289 31.823 -0.743 0.000 0.646 263 V HN 0.568 nan 8.190 nan 0.000 0.447 264 A N -0.182 122.638 122.820 0.000 0.000 1.902 264 A HA -0.122 4.201 4.320 0.004 0.000 0.217 264 A C 2.424 180.152 177.584 0.240 0.000 1.181 264 A CA 2.118 54.240 52.037 0.142 0.000 0.623 264 A CB -0.819 18.282 19.000 0.169 0.000 0.818 264 A HN 0.589 nan 8.150 nan 0.000 0.443 265 A N -0.614 122.383 122.820 0.296 0.000 1.902 265 A HA -0.007 4.316 4.320 0.004 0.000 0.217 265 A C 2.246 179.873 177.584 0.071 0.000 1.181 265 A CA 1.846 53.984 52.037 0.167 0.000 0.623 265 A CB -0.890 18.253 19.000 0.238 0.000 0.818 265 A HN 0.377 nan 8.150 nan 0.000 0.443 266 V N 0.101 120.117 119.914 0.169 0.000 2.270 266 V HA -0.241 3.881 4.120 0.004 0.000 0.245 266 V C 2.553 178.749 176.094 0.169 0.000 1.043 266 V CA 1.911 64.331 62.300 0.201 0.000 1.014 266 V CB -0.768 31.294 31.823 0.399 0.000 0.645 266 V HN 0.579 nan 8.190 nan 0.000 0.447 267 L N -0.265 121.087 121.223 0.214 0.000 2.127 267 L HA -0.202 4.140 4.340 0.004 0.000 0.211 267 L C 2.303 179.222 176.870 0.081 0.000 1.089 267 L CA 1.621 56.560 54.840 0.164 0.000 0.757 267 L CB -0.530 41.630 42.059 0.167 0.000 0.899 267 L HN 0.423 nan 8.230 nan 0.000 0.434 268 E N -0.377 119.844 120.200 0.036 0.000 2.489 268 E HA 0.045 4.397 4.350 0.004 0.000 0.193 268 E C 1.234 177.792 176.600 -0.069 0.000 1.057 268 E CA 0.432 56.811 56.400 -0.036 0.000 0.866 268 E CB 0.241 29.863 29.700 -0.131 0.000 0.916 268 E HN 0.537 nan 8.360 nan 0.000 0.500 269 G N 2.179 110.959 108.800 -0.034 0.000 2.160 269 G HA2 -0.355 3.608 3.960 0.004 0.000 0.251 269 G HA3 -0.355 3.608 3.960 0.004 0.000 0.251 269 G C 0.820 175.679 174.900 -0.067 0.000 1.008 269 G CA 0.568 45.648 45.100 -0.033 0.000 0.724 269 G HN 0.287 nan 8.290 nan 0.000 0.514 270 R N -0.354 120.071 120.500 -0.124 0.000 2.265 270 R HA 0.576 4.918 4.340 0.004 0.000 0.194 270 R C 1.130 177.392 176.300 -0.063 0.000 0.931 270 R CA 1.069 57.075 56.100 -0.156 0.000 1.032 270 R CB 0.455 30.527 30.300 -0.381 0.000 0.980 270 R HN 0.821 nan 8.270 nan 0.000 0.497 271 A N 0.317 123.130 122.820 -0.011 0.000 2.602 271 A HA 0.392 4.714 4.320 0.004 0.000 0.290 271 A C -1.556 176.067 177.584 0.066 0.000 1.114 271 A CA -0.987 51.075 52.037 0.042 0.000 0.683 271 A CB 1.266 20.313 19.000 0.079 0.000 1.281 271 A HN -0.077 nan 8.150 nan 0.000 0.416 272 D N -0.297 120.147 120.400 0.074 0.000 2.423 272 D HA 0.329 4.971 4.640 0.004 0.000 0.255 272 D C 0.804 177.174 176.300 0.117 0.000 1.174 272 D CA -0.388 53.657 54.000 0.075 0.000 1.008 272 D CB 0.719 41.553 40.800 0.057 0.000 1.101 272 D HN 0.534 nan 8.370 nan 0.000 0.516 273 R N -0.303 120.265 120.500 0.113 0.000 2.280 273 R HA 0.009 4.351 4.340 0.004 0.000 0.207 273 R C 0.405 176.811 176.300 0.176 0.000 1.043 273 R CA 0.785 56.991 56.100 0.177 0.000 1.006 273 R CB 0.239 30.600 30.300 0.101 0.000 0.885 273 R HN 0.109 nan 8.270 nan 0.000 0.467 274 K N 0.341 120.814 120.400 0.122 0.000 2.358 274 K HA 0.349 4.672 4.320 0.004 0.000 0.260 274 K C -1.300 175.360 176.600 0.099 0.000 0.956 274 K CA -0.434 55.919 56.287 0.109 0.000 0.834 274 K CB 1.908 34.454 32.500 0.076 0.000 1.102 274 K HN -0.013 nan 8.250 nan 0.000 0.431 275 C N 1.104 120.467 119.300 0.105 0.000 2.994 275 C HA 0.427 4.890 4.460 0.004 0.000 0.305 275 C C -0.226 174.822 174.990 0.097 0.000 1.251 275 C CA -0.682 58.400 59.018 0.107 0.000 1.478 275 C CB 2.408 30.223 27.740 0.126 0.000 1.922 275 C HN 0.688 nan 8.230 nan 0.000 0.472 276 T N 2.066 116.683 114.554 0.105 0.000 2.749 276 T HA 0.497 4.849 4.350 0.004 0.000 0.287 276 T C -0.396 174.413 174.700 0.181 0.000 0.970 276 T CA -0.139 62.017 62.100 0.093 0.000 0.980 276 T CB 0.771 69.633 68.868 -0.010 0.000 0.924 276 T HN 0.434 nan 8.240 nan 0.000 0.456 277 V N 4.320 124.313 119.914 0.133 0.000 2.370 277 V HA 0.294 4.416 4.120 0.004 0.000 0.283 277 V C -0.230 175.937 176.094 0.121 0.000 1.023 277 V CA -0.954 61.421 62.300 0.124 0.000 0.857 277 V CB 1.493 33.358 31.823 0.069 0.000 0.985 277 V HN 0.777 nan 8.190 nan 0.000 0.443 278 D N 5.103 125.584 120.400 0.134 0.000 2.347 278 D HA 0.532 5.174 4.640 0.004 0.000 0.235 278 D C -0.295 176.044 176.300 0.065 0.000 1.149 278 D CA 0.015 54.083 54.000 0.114 0.000 0.850 278 D CB 1.511 42.386 40.800 0.126 0.000 1.061 278 D HN 0.229 nan 8.370 nan 0.000 0.487 279 L N 3.949 125.207 121.223 0.059 0.000 2.332 279 L HA 0.389 4.732 4.340 0.004 0.000 0.269 279 L C -1.271 175.623 176.870 0.040 0.000 1.016 279 L CA -1.715 53.151 54.840 0.043 0.000 0.809 279 L CB 0.820 42.903 42.059 0.041 0.000 1.280 279 L HN 0.133 nan 8.230 nan 0.000 0.447 280 P HA -0.147 nan 4.420 nan 0.000 0.216 280 P C 1.184 178.499 177.300 0.024 0.000 1.153 280 P CA 1.418 64.532 63.100 0.024 0.000 0.858 280 P CB 0.197 31.907 31.700 0.017 0.000 0.789 281 G N -2.276 106.541 108.800 0.027 0.000 2.813 281 G HA2 0.402 4.364 3.960 0.004 0.000 0.209 281 G HA3 0.402 4.364 3.960 0.004 0.000 0.209 281 G C 0.584 175.514 174.900 0.051 0.000 1.150 281 G CA 0.541 45.659 45.100 0.031 0.000 0.785 281 G HN 0.619 nan 8.290 nan 0.000 0.535 282 G N -0.700 108.133 108.800 0.055 0.000 2.369 282 G HA2 0.351 4.313 3.960 0.004 0.000 0.293 282 G HA3 0.351 4.313 3.960 0.004 0.000 0.293 282 G C -3.478 171.463 174.900 0.068 0.000 1.301 282 G CA -0.546 44.592 45.100 0.063 0.000 0.913 282 G HN 0.088 nan 8.290 nan 0.000 0.540 283 P HA 0.706 nan 4.420 nan 0.000 0.287 283 P C -0.791 176.547 177.300 0.063 0.000 1.270 283 P CA -0.535 62.608 63.100 0.072 0.000 0.844 283 P CB 2.090 33.832 31.700 0.069 0.000 1.068 284 L N 1.407 122.668 121.223 0.063 0.000 2.388 284 L HA 0.437 4.780 4.340 0.004 0.000 0.264 284 L C 0.223 177.128 176.870 0.058 0.000 0.998 284 L CA -0.859 54.015 54.840 0.056 0.000 0.817 284 L CB 2.394 44.482 42.059 0.048 0.000 1.338 284 L HN 0.238 nan 8.230 nan 0.000 0.414 285 E N 3.542 123.777 120.200 0.058 0.000 2.134 285 E HA 0.481 4.833 4.350 0.004 0.000 0.278 285 E C -0.884 175.762 176.600 0.077 0.000 0.959 285 E CA -0.472 55.965 56.400 0.062 0.000 0.783 285 E CB 2.178 31.911 29.700 0.054 0.000 1.095 285 E HN 0.248 nan 8.360 nan 0.000 0.399 286 I N 1.822 122.443 120.570 0.084 0.000 2.569 286 I HA 0.357 4.529 4.170 0.004 0.000 0.296 286 I C 0.091 176.289 176.117 0.136 0.000 1.028 286 I CA -0.631 60.728 61.300 0.098 0.000 1.082 286 I CB 1.902 39.941 38.000 0.066 0.000 1.264 286 I HN 0.492 nan 8.210 nan 0.000 0.429 287 E N 5.429 125.743 120.200 0.190 0.000 2.287 287 E HA 0.175 4.527 4.350 0.004 0.000 0.274 287 E C -1.984 174.829 176.600 0.355 0.000 0.896 287 E CA -0.598 55.948 56.400 0.243 0.000 0.788 287 E CB 1.751 31.580 29.700 0.216 0.000 1.244 287 E HN 0.512 nan 8.360 nan 0.000 0.408 288 W N 6.703 128.067 121.300 0.108 0.000 2.292 288 W HA 0.351 5.013 4.660 0.004 0.000 0.352 288 W C -0.645 175.946 176.519 0.121 0.000 0.962 288 W CA -1.353 56.048 57.345 0.093 0.000 1.496 288 W CB 0.298 29.788 29.460 0.051 0.000 1.381 288 W HN 0.437 nan 8.180 nan 0.000 0.363 289 K N 3.880 124.495 120.400 0.359 0.000 2.395 289 K HA -0.113 4.209 4.320 0.004 0.000 0.283 289 K C 1.389 177.981 176.600 -0.014 0.000 1.068 289 K CA 0.283 56.680 56.287 0.184 0.000 1.039 289 K CB 0.768 33.464 32.500 0.326 0.000 0.924 289 K HN 0.601 nan 8.250 nan 0.000 0.468 290 Q N 2.824 122.538 119.800 -0.144 0.000 2.167 290 Q HA -0.226 4.117 4.340 0.004 0.000 0.202 290 Q C 1.599 177.539 176.000 -0.101 0.000 0.970 290 Q CA 1.509 57.169 55.803 -0.237 0.000 0.855 290 Q CB 0.187 28.795 28.738 -0.217 0.000 0.911 290 Q HN 0.697 nan 8.270 nan 0.000 0.438 291 E N 0.217 120.395 120.200 -0.036 0.000 2.097 291 E HA -0.233 4.119 4.350 0.004 0.000 0.196 291 E C 0.538 177.154 176.600 0.026 0.000 1.000 291 E CA 1.758 58.154 56.400 -0.007 0.000 0.804 291 E CB 0.131 29.832 29.700 0.000 0.000 0.740 291 E HN 0.608 nan 8.360 nan 0.000 0.454 292 D N -2.168 118.281 120.400 0.083 0.000 2.500 292 D HA -0.002 4.640 4.640 0.004 0.000 0.217 292 D C 0.355 176.817 176.300 0.271 0.000 1.159 292 D CA 0.106 54.194 54.000 0.146 0.000 0.828 292 D CB -0.429 40.431 40.800 0.100 0.000 1.039 292 D HN 0.314 nan 8.370 nan 0.000 0.512 293 N N -0.503 118.313 118.700 0.193 0.000 2.878 293 N HA -0.225 4.517 4.740 0.004 0.000 0.247 293 N C -0.964 174.798 175.510 0.421 0.000 1.021 293 N CA 0.307 53.504 53.050 0.245 0.000 0.873 293 N CB -1.057 37.560 38.487 0.217 0.000 1.128 293 N HN 0.315 nan 8.380 nan 0.000 0.571 294 H N 0.419 119.621 119.070 0.221 0.000 2.505 294 H HA 0.570 5.128 4.556 0.004 0.000 0.355 294 H C 0.279 175.640 175.328 0.054 0.000 1.179 294 H CA 0.473 56.554 56.048 0.055 0.000 1.343 294 H CB 0.855 30.557 29.762 -0.100 0.000 1.501 294 H HN 0.119 nan 8.280 nan 0.000 0.569 295 I N 2.516 123.003 120.570 -0.137 0.000 2.433 295 I HA 0.229 4.401 4.170 0.004 0.000 0.292 295 I C -0.970 174.913 176.117 -0.391 0.000 1.001 295 I CA -0.662 60.572 61.300 -0.109 0.000 1.119 295 I CB 1.072 38.974 38.000 -0.162 0.000 1.289 295 I HN 0.425 nan 8.210 nan 0.000 0.438 296 Y N 5.986 126.350 120.300 0.106 0.000 2.364 296 Y HA 0.581 5.134 4.550 0.004 0.000 0.340 296 Y C 0.008 175.937 175.900 0.049 0.000 0.975 296 Y CA -0.754 57.391 58.100 0.075 0.000 1.089 296 Y CB 1.915 40.421 38.460 0.077 0.000 1.192 296 Y HN 0.433 nan 8.280 nan 0.000 0.454 297 M N 3.430 123.109 119.600 0.131 0.000 2.253 297 M HA 0.587 5.069 4.480 0.004 0.000 0.314 297 M C -1.610 174.745 176.300 0.091 0.000 1.019 297 M CA -0.163 55.186 55.300 0.081 0.000 0.932 297 M CB 1.318 33.931 32.600 0.022 0.000 1.606 297 M HN 0.686 nan 8.290 nan 0.000 0.430 298 T N 3.532 118.136 114.554 0.083 0.000 2.824 298 T HA 0.874 5.226 4.350 0.004 0.000 0.282 298 T C -0.270 174.466 174.700 0.060 0.000 0.993 298 T CA -0.596 61.548 62.100 0.073 0.000 0.967 298 T CB 1.739 70.649 68.868 0.071 0.000 0.960 298 T HN 0.930 nan 8.240 nan 0.000 0.441 299 G N 3.030 111.864 108.800 0.057 0.000 2.550 299 G HA2 0.711 4.673 3.960 0.004 0.000 0.293 299 G HA3 0.711 4.673 3.960 0.004 0.000 0.293 299 G C -3.339 171.593 174.900 0.054 0.000 1.402 299 G CA -1.038 44.095 45.100 0.055 0.000 0.784 299 G HN 0.485 nan 8.290 nan 0.000 0.482 300 P HA 0.644 nan 4.420 nan 0.000 0.284 300 P C -0.831 176.485 177.300 0.027 0.000 1.292 300 P CA -0.312 62.813 63.100 0.043 0.000 0.800 300 P CB 2.064 33.791 31.700 0.045 0.000 1.188 301 A N 0.084 122.906 122.820 0.004 0.000 2.530 301 A HA 0.548 4.870 4.320 0.004 0.000 0.297 301 A C -1.195 176.386 177.584 -0.005 0.000 1.059 301 A CA -0.464 51.568 52.037 -0.008 0.000 0.782 301 A CB 1.104 20.124 19.000 0.034 0.000 1.301 301 A HN 0.396 nan 8.150 nan 0.000 0.394 302 E N 0.720 120.845 120.200 -0.125 0.000 2.293 302 E HA 0.669 5.021 4.350 0.004 0.000 0.270 302 E C -0.265 176.282 176.600 -0.089 0.000 0.879 302 E CA -0.477 55.868 56.400 -0.092 0.000 0.756 302 E CB 2.320 31.902 29.700 -0.197 0.000 1.208 302 E HN 1.003 nan 8.360 nan 0.000 0.428 303 A N 1.597 124.293 122.820 -0.207 0.000 2.340 303 A HA 0.451 4.773 4.320 0.004 0.000 0.268 303 A C 0.690 178.114 177.584 -0.267 0.000 1.100 303 A CA -0.293 51.344 52.037 -0.665 0.000 0.803 303 A CB 0.556 19.212 19.000 -0.573 0.000 1.043 303 A HN 0.385 nan 8.150 nan 0.000 0.488 304 V N 0.634 120.399 119.914 -0.249 0.000 2.948 304 V HA 0.328 4.450 4.120 0.004 0.000 0.234 304 V C 0.097 176.259 176.094 0.113 0.000 1.205 304 V CA 1.440 63.750 62.300 0.015 0.000 1.234 304 V CB -0.624 31.291 31.823 0.154 0.000 1.020 304 V HN 1.041 nan 8.190 nan 0.000 0.491 305 F N -0.606 119.274 119.950 -0.116 0.000 2.773 305 F HA 0.711 5.240 4.527 0.002 0.000 0.314 305 F C -1.430 174.291 175.800 -0.130 0.000 1.160 305 F CA -1.856 56.047 58.000 -0.163 0.000 0.920 305 F CB 1.202 40.100 39.000 -0.169 0.000 1.323 305 F HN 0.130 nan 8.300 nan 0.000 0.457 306 Y N -0.098 120.184 120.300 -0.029 0.000 2.576 306 Y HA 1.039 5.592 4.550 0.005 0.000 0.346 306 Y C -0.316 175.439 175.900 -0.242 0.000 1.018 306 Y CA -1.374 56.542 58.100 -0.307 0.000 1.050 306 Y CB 1.746 40.078 38.460 -0.213 0.000 1.280 306 Y HN 1.196 nan 8.280 nan 0.000 0.474 307 G N -0.094 108.384 108.800 -0.537 0.000 2.554 307 G HA2 0.540 4.503 3.960 0.004 0.000 0.306 307 G HA3 0.540 4.503 3.960 0.004 0.000 0.306 307 G C -1.950 172.716 174.900 -0.390 0.000 1.320 307 G CA -1.237 43.639 45.100 -0.373 0.000 0.800 307 G HN 0.706 nan 8.290 nan 0.000 0.481 308 S N -0.553 115.155 115.700 0.014 0.000 2.647 308 S HA 0.756 5.228 4.470 0.004 0.000 0.300 308 S C -0.060 174.670 174.600 0.216 0.000 1.129 308 S CA -0.128 58.136 58.200 0.106 0.000 1.029 308 S CB 1.409 64.654 63.200 0.075 0.000 1.007 308 S HN 1.384 nan 8.310 nan 0.000 0.484 309 A N 3.419 126.417 122.820 0.296 0.000 2.312 309 A HA 0.771 5.093 4.320 0.004 0.000 0.326 309 A C -0.230 177.400 177.584 0.075 0.000 1.172 309 A CA -0.723 51.435 52.037 0.202 0.000 0.821 309 A CB 0.390 19.492 19.000 0.170 0.000 1.166 309 A HN 0.834 nan 8.150 nan 0.000 0.493 310 L N 2.404 123.660 121.223 0.055 0.000 2.426 310 L HA 0.308 4.650 4.340 0.004 0.000 0.271 310 L C -0.061 176.821 176.870 0.020 0.000 1.169 310 L CA 0.076 54.931 54.840 0.026 0.000 0.836 310 L CB 0.222 42.295 42.059 0.024 0.000 1.112 310 L HN 0.599 nan 8.230 nan 0.000 0.465 311 L N 0.000 121.229 121.223 0.011 0.000 2.949 311 L HA 0.000 4.342 4.340 0.004 0.000 0.249 311 L CA 0.000 54.847 54.840 0.012 0.000 0.813 311 L CB 0.000 42.070 42.059 0.018 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502