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_D 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 0.000 176.634 176.600 0.056 0.000 1.382 11 E CA 0.000 56.425 56.400 0.041 0.000 0.976 11 E CB 0.000 29.726 29.700 0.044 0.000 0.812 12 K N 3.879 124.314 120.400 0.057 0.000 2.159 12 K HA 0.319 4.644 4.320 0.008 0.000 0.266 12 K C -0.957 175.710 176.600 0.111 0.000 0.975 12 K CA -0.686 55.650 56.287 0.082 0.000 0.865 12 K CB 0.734 33.268 32.500 0.057 0.000 1.087 12 K HN 0.452 nan 8.250 nan 0.000 0.446 13 F N 3.366 123.313 119.950 -0.004 0.000 2.533 13 F HA 0.094 4.626 4.527 0.009 0.000 0.378 13 F C -0.268 175.530 175.800 -0.003 0.000 1.070 13 F CA 0.641 58.633 58.000 -0.013 0.000 1.172 13 F CB 0.634 39.620 39.000 -0.024 0.000 1.085 13 F HN 0.343 nan 8.300 nan 0.000 0.552 14 S N 7.920 123.380 115.700 -0.399 0.000 2.746 14 S HA 0.399 4.874 4.470 0.008 0.000 0.273 14 S C -1.879 172.524 174.600 -0.330 0.000 1.172 14 S CA -1.191 56.849 58.200 -0.266 0.000 1.116 14 S CB 1.143 64.290 63.200 -0.088 0.000 1.057 14 S HN 0.486 nan 8.310 nan 0.000 0.483 15 P HA 0.016 nan 4.420 nan 0.000 0.218 15 P C 1.473 178.767 177.300 -0.010 0.000 1.149 15 P CA 1.117 64.085 63.100 -0.220 0.000 0.817 15 P CB 0.172 31.776 31.700 -0.160 0.000 0.785 16 A N -0.439 122.365 122.820 -0.026 0.000 1.845 16 A HA -0.186 4.139 4.320 0.008 0.000 0.215 16 A C 2.366 179.955 177.584 0.009 0.000 1.195 16 A CA 2.314 54.352 52.037 0.002 0.000 0.616 16 A CB -1.549 17.447 19.000 -0.008 0.000 0.832 16 A HN 0.116 nan 8.150 nan 0.000 0.443 17 S N -0.882 114.818 115.700 0.001 0.000 2.365 17 S HA -0.191 4.284 4.470 0.008 0.000 0.225 17 S C 1.689 176.303 174.600 0.023 0.000 1.039 17 S CA 1.646 59.847 58.200 0.003 0.000 1.033 17 S CB -0.627 62.573 63.200 0.000 0.000 0.887 17 S HN 0.611 nan 8.310 nan 0.000 0.447 18 F N 2.377 122.267 119.950 -0.100 0.000 2.065 18 F HA -0.133 4.398 4.527 0.008 0.000 0.298 18 F C 1.884 177.647 175.800 -0.063 0.000 1.112 18 F CA 1.418 59.364 58.000 -0.090 0.000 1.212 18 F CB -0.457 38.465 39.000 -0.131 0.000 0.975 18 F HN 0.090 nan 8.300 nan 0.000 0.476 19 L N -0.075 121.124 121.223 -0.039 0.000 2.131 19 L HA -0.213 4.131 4.340 0.008 0.000 0.210 19 L C 2.200 178.968 176.870 -0.169 0.000 1.092 19 L CA 1.306 56.059 54.840 -0.145 0.000 0.759 19 L CB -0.883 41.187 42.059 0.019 0.000 0.903 19 L HN 0.177 nan 8.230 nan 0.000 0.435 20 D N 0.665 120.999 120.400 -0.110 0.000 2.084 20 D HA -0.191 4.454 4.640 0.008 0.000 0.194 20 D C 2.414 178.640 176.300 -0.125 0.000 0.990 20 D CA 1.966 55.912 54.000 -0.091 0.000 0.826 20 D CB -0.093 40.672 40.800 -0.058 0.000 0.971 20 D HN 0.258 nan 8.370 nan 0.000 0.453 21 K N 2.164 122.471 120.400 -0.154 0.000 2.059 21 K HA -0.217 4.108 4.320 0.008 0.000 0.212 21 K C 1.883 178.371 176.600 -0.187 0.000 1.050 21 K CA 1.887 58.080 56.287 -0.157 0.000 0.927 21 K CB -1.072 nan 32.500 nan 0.000 0.714 21 K HN 0.364 nan 8.250 nan 0.000 0.447 22 K N -0.214 120.010 120.400 -0.295 0.000 2.432 22 K HA 0.039 4.364 4.320 0.008 0.000 0.196 22 K C 1.281 177.792 176.600 -0.148 0.000 1.038 22 K CA 0.980 57.119 56.287 -0.248 0.000 0.986 22 K CB 0.211 32.493 32.500 -0.364 0.000 0.782 22 K HN 0.544 nan 8.250 nan 0.000 0.485 23 E N 2.422 122.545 120.200 -0.127 0.000 2.341 23 E HA 0.076 4.431 4.350 0.008 0.000 0.279 23 E C -0.101 176.467 176.600 -0.053 0.000 1.395 23 E CA -0.444 55.910 56.400 -0.076 0.000 1.648 23 E CB -0.502 nan 29.700 nan 0.000 1.524 23 E HN 0.364 nan 8.360 nan 0.000 0.462 24 T N -2.226 112.299 114.554 -0.049 0.000 2.875 24 T HA 0.716 5.071 4.350 0.008 0.000 0.284 24 T C 0.760 175.450 174.700 -0.016 0.000 0.995 24 T CA -0.071 62.011 62.100 -0.030 0.000 1.060 24 T CB 1.904 70.754 68.868 -0.030 0.000 0.967 24 T HN 0.354 nan 8.240 nan 0.000 0.476 25 G N 0.578 109.373 108.800 -0.007 0.000 2.938 25 G HA2 0.697 4.662 3.960 0.008 0.000 0.258 25 G HA3 0.697 4.662 3.960 0.008 0.000 0.258 25 G C -1.321 173.573 174.900 -0.009 0.000 1.356 25 G CA -1.001 44.099 45.100 -0.001 0.000 1.052 25 G HN 0.875 nan 8.290 nan 0.000 0.550 26 V N -0.246 119.653 119.914 -0.025 0.000 2.888 26 V HA 0.541 4.666 4.120 0.008 0.000 0.309 26 V C -1.311 174.703 176.094 -0.132 0.000 1.114 26 V CA -0.613 61.636 62.300 -0.084 0.000 0.940 26 V CB 1.849 33.593 31.823 -0.131 0.000 1.021 26 V HN 0.718 nan 8.190 nan 0.000 0.426 27 L N 3.975 125.127 121.223 -0.119 0.000 2.349 27 L HA 0.663 5.008 4.340 0.008 0.000 0.278 27 L C -0.640 176.222 176.870 -0.013 0.000 0.996 27 L CA 0.028 54.850 54.840 -0.031 0.000 0.825 27 L CB 1.431 43.538 42.059 0.081 0.000 1.243 27 L HN 0.663 nan 8.230 nan 0.000 0.412 28 H N 5.787 124.987 119.070 0.216 0.000 2.502 28 H HA 0.609 5.169 4.556 0.006 0.000 0.327 28 H C -0.797 174.664 175.328 0.222 0.000 1.099 28 H CA 0.100 56.240 56.048 0.153 0.000 1.323 28 H CB 1.172 30.972 29.762 0.064 0.000 1.450 28 H HN 0.650 nan 8.280 nan 0.000 0.502 29 F N -0.637 119.402 119.950 0.148 0.000 2.779 29 F HA 0.611 5.142 4.527 0.006 0.000 0.316 29 F C -1.845 173.975 175.800 0.034 0.000 1.164 29 F CA -1.093 56.931 58.000 0.040 0.000 0.924 29 F CB 0.698 39.668 39.000 -0.051 0.000 1.348 29 F HN 0.134 nan 8.300 nan 0.000 0.467 30 V N 1.476 121.417 119.914 0.044 0.000 2.638 30 V HA 0.509 4.634 4.120 0.008 0.000 0.306 30 V C -0.860 175.196 176.094 -0.064 0.000 1.052 30 V CA -0.852 61.404 62.300 -0.072 0.000 0.885 30 V CB 1.726 33.604 31.823 0.092 0.000 0.999 30 V HN 0.793 nan 8.190 nan 0.000 0.424 31 K N 3.263 123.435 120.400 -0.381 0.000 2.227 31 K HA 0.607 4.932 4.320 0.008 0.000 0.280 31 K C -1.622 174.753 176.600 -0.375 0.000 1.041 31 K CA -0.012 56.018 56.287 -0.428 0.000 0.905 31 K CB 0.604 32.416 32.500 -1.147 0.000 1.068 31 K HN 0.538 nan 8.250 nan 0.000 0.470 32 Y N 1.625 121.856 120.300 -0.115 0.000 2.634 32 Y HA 0.420 4.974 4.550 0.007 0.000 0.340 32 Y C -0.475 175.467 175.900 0.071 0.000 1.058 32 Y CA -0.585 57.491 58.100 -0.039 0.000 1.081 32 Y CB 1.875 40.303 38.460 -0.053 0.000 1.295 32 Y HN 0.795 nan 8.280 nan 0.000 0.487 33 H N -1.686 117.516 119.070 0.220 0.000 2.996 33 H HA 0.726 5.287 4.556 0.008 0.000 0.368 33 H C -1.082 174.353 175.328 0.178 0.000 1.185 33 H CA -1.424 54.712 56.048 0.148 0.000 1.160 33 H CB 1.630 31.417 29.762 0.042 0.000 1.820 33 H HN 0.814 nan 8.280 nan 0.000 0.547 34 G N 2.777 111.728 108.800 0.251 0.000 2.671 34 G HA2 0.490 4.455 3.960 0.008 0.000 0.318 34 G HA3 0.490 4.455 3.960 0.008 0.000 0.318 34 G C -0.114 174.934 174.900 0.246 0.000 1.250 34 G CA -0.950 44.256 45.100 0.178 0.000 1.028 34 G HN 0.941 nan 8.290 nan 0.000 0.501 35 L N 1.009 122.404 121.223 0.287 0.000 3.717 35 L HA -0.300 4.045 4.340 0.008 0.000 0.414 35 L C 1.779 178.754 176.870 0.174 0.000 1.228 35 L CA 0.764 55.737 54.840 0.222 0.000 0.918 35 L CB -1.158 40.978 42.059 0.129 0.000 1.865 35 L HN 1.349 nan 8.230 nan 0.000 0.922 36 G N -0.680 108.260 108.800 0.234 0.000 2.225 36 G HA2 -0.355 3.610 3.960 0.008 0.000 0.254 36 G HA3 -0.355 3.610 3.960 0.008 0.000 0.254 36 G C 0.167 175.045 174.900 -0.037 0.000 0.988 36 G CA 0.393 45.466 45.100 -0.045 0.000 0.625 36 G HN 0.622 nan 8.290 nan 0.000 0.527 37 N N 1.879 120.597 118.700 0.031 0.000 2.439 37 N HA 0.353 5.098 4.740 0.008 0.000 0.243 37 N C -0.656 174.685 175.510 -0.282 0.000 1.088 37 N CA 0.061 53.049 53.050 -0.105 0.000 0.940 37 N CB 0.259 38.805 38.487 0.097 0.000 1.180 37 N HN 0.472 nan 8.380 nan 0.000 0.505 38 D N 3.022 123.118 120.400 -0.507 0.000 2.163 38 D HA 0.286 4.930 4.640 0.008 0.000 0.248 38 D C -0.674 175.096 176.300 -0.882 0.000 1.035 38 D CA -0.173 53.574 54.000 -0.422 0.000 0.872 38 D CB 0.964 41.668 40.800 -0.160 0.000 1.183 38 D HN 0.216 nan 8.370 nan 0.000 0.445 39 F N -0.379 119.570 119.950 -0.002 0.000 2.613 39 F HA 0.443 4.975 4.527 0.007 0.000 0.314 39 F C 0.080 175.807 175.800 -0.121 0.000 1.075 39 F CA -1.219 56.736 58.000 -0.076 0.000 0.945 39 F CB 1.896 40.839 39.000 -0.095 0.000 1.310 39 F HN 0.114 nan 8.300 nan 0.000 0.467 40 I N 3.336 123.901 120.570 -0.008 0.000 2.297 40 I HA 0.256 4.431 4.170 0.008 0.000 0.291 40 I C -1.065 174.924 176.117 -0.213 0.000 1.033 40 I CA -0.430 60.776 61.300 -0.157 0.000 1.253 40 I CB 0.786 38.570 38.000 -0.361 0.000 1.396 40 I HN 0.249 nan 8.210 nan 0.000 0.476 41 L N 8.040 129.119 121.223 -0.240 0.000 2.289 41 L HA 0.530 4.875 4.340 0.008 0.000 0.285 41 L C -0.164 176.408 176.870 -0.497 0.000 1.049 41 L CA -0.334 54.151 54.840 -0.590 0.000 0.804 41 L CB 1.726 43.112 42.059 -1.122 0.000 1.195 41 L HN 0.384 nan 8.230 nan 0.000 0.428 42 V N 0.620 120.303 119.914 -0.386 0.000 2.656 42 V HA 0.544 4.669 4.120 0.008 0.000 0.307 42 V C -0.841 175.370 176.094 0.195 0.000 1.051 42 V CA -0.745 61.537 62.300 -0.031 0.000 0.893 42 V CB 1.985 33.797 31.823 -0.018 0.000 0.999 42 V HN 0.716 nan 8.190 nan 0.000 0.426 43 D N 4.248 124.840 120.400 0.321 0.000 2.374 43 D HA 0.199 4.844 4.640 0.008 0.000 0.240 43 D C 0.146 176.536 176.300 0.149 0.000 1.229 43 D CA 0.453 54.572 54.000 0.198 0.000 0.895 43 D CB 0.365 41.207 40.800 0.069 0.000 1.046 43 D HN 0.733 nan 8.370 nan 0.000 0.498 44 N N 3.461 122.253 118.700 0.153 0.000 2.338 44 N HA 0.094 4.839 4.740 0.008 0.000 0.251 44 N C 0.841 176.415 175.510 0.106 0.000 1.199 44 N CA -0.126 53.016 53.050 0.154 0.000 0.879 44 N CB 0.268 38.893 38.487 0.230 0.000 1.159 44 N HN 0.353 nan 8.380 nan 0.000 0.514 45 R N 0.239 120.787 120.500 0.080 0.000 2.285 45 R HA -0.049 4.296 4.340 0.008 0.000 0.213 45 R C 0.921 177.258 176.300 0.063 0.000 1.068 45 R CA 1.113 57.265 56.100 0.087 0.000 1.004 45 R CB 0.118 30.462 30.300 0.073 0.000 0.873 45 R HN 0.331 nan 8.270 nan 0.000 0.467 46 D N -0.871 119.560 120.400 0.050 0.000 2.340 46 D HA -0.015 4.630 4.640 0.008 0.000 0.220 46 D C 0.325 176.644 176.300 0.033 0.000 1.039 46 D CA 0.280 54.301 54.000 0.036 0.000 0.866 46 D CB 0.415 41.236 40.800 0.035 0.000 0.913 46 D HN -0.048 nan 8.370 nan 0.000 0.523 47 S N -1.232 114.490 115.700 0.037 0.000 2.565 47 S HA 0.291 4.766 4.470 0.008 0.000 0.269 47 S C -0.169 174.440 174.600 0.016 0.000 1.153 47 S CA -0.457 57.756 58.200 0.022 0.000 0.835 47 S CB 1.644 64.855 63.200 0.017 0.000 1.122 47 S HN -0.092 nan 8.310 nan 0.000 0.462 48 S N 1.026 116.727 115.700 0.002 0.000 2.558 48 S HA 0.231 4.706 4.470 0.008 0.000 0.217 48 S C 0.326 174.909 174.600 -0.029 0.000 0.975 48 S CA 0.200 58.397 58.200 -0.005 0.000 0.912 48 S CB -0.282 62.914 63.200 -0.007 0.000 0.776 48 S HN 0.634 nan 8.310 nan 0.000 0.526 49 E N 1.562 121.738 120.200 -0.040 0.000 2.171 49 E HA 0.394 4.749 4.350 0.008 0.000 0.271 49 E C -2.847 173.667 176.600 -0.143 0.000 0.916 49 E CA -2.853 53.503 56.400 -0.073 0.000 0.774 49 E CB 1.355 31.032 29.700 -0.040 0.000 1.128 49 E HN 0.094 nan 8.360 nan 0.000 0.403 50 P HA -0.021 nan 4.420 nan 0.000 0.265 50 P C -0.156 176.995 177.300 -0.249 0.000 1.193 50 P CA 0.244 62.966 63.100 -0.630 0.000 0.765 50 P CB 0.562 31.620 31.700 -1.069 0.000 0.823 51 K N 2.352 122.710 120.400 -0.070 0.000 2.280 51 K HA -0.054 4.271 4.320 0.008 0.000 0.202 51 K C 1.120 177.797 176.600 0.128 0.000 1.047 51 K CA 1.031 57.374 56.287 0.093 0.000 0.942 51 K CB -0.389 32.224 32.500 0.189 0.000 0.739 51 K HN 0.544 nan 8.250 nan 0.000 0.457 52 I N -2.950 117.738 120.570 0.197 0.000 3.042 52 I HA 0.302 4.477 4.170 0.008 0.000 0.310 52 I C 0.067 176.338 176.117 0.256 0.000 1.117 52 I CA -1.226 60.207 61.300 0.223 0.000 1.003 52 I CB 1.966 40.134 38.000 0.280 0.000 1.228 52 I HN -0.193 nan 8.210 nan 0.000 0.443 53 T N -0.484 114.174 114.554 0.174 0.000 2.847 53 T HA 0.299 4.654 4.350 0.008 0.000 0.279 53 T C 0.675 175.394 174.700 0.032 0.000 0.984 53 T CA -0.287 61.868 62.100 0.091 0.000 0.988 53 T CB 1.405 70.278 68.868 0.008 0.000 1.040 53 T HN 0.792 nan 8.240 nan 0.000 0.528 54 Q N -0.091 119.519 119.800 -0.317 0.000 2.119 54 Q HA -0.120 4.225 4.340 0.008 0.000 0.201 54 Q C 2.163 178.038 176.000 -0.210 0.000 0.972 54 Q CA 1.548 56.983 55.803 -0.612 0.000 0.847 54 Q CB -0.142 28.146 28.738 -0.750 0.000 0.903 54 Q HN 0.730 nan 8.270 nan 0.000 0.433 55 E N 0.806 120.930 120.200 -0.126 0.000 2.077 55 E HA -0.180 4.175 4.350 0.008 0.000 0.193 55 E C 1.855 178.444 176.600 -0.017 0.000 0.989 55 E CA 1.104 57.466 56.400 -0.063 0.000 0.800 55 E CB -0.029 29.641 29.700 -0.051 0.000 0.746 55 E HN 0.333 nan 8.360 nan 0.000 0.452 56 Q N -0.213 119.596 119.800 0.015 0.000 2.119 56 Q HA -0.049 4.296 4.340 0.008 0.000 0.201 56 Q C 2.176 178.216 176.000 0.067 0.000 0.972 56 Q CA 1.255 57.084 55.803 0.044 0.000 0.847 56 Q CB -0.162 28.619 28.738 0.071 0.000 0.903 56 Q HN 0.306 nan 8.270 nan 0.000 0.433 57 A N 1.122 124.017 122.820 0.125 0.000 1.902 57 A HA -0.129 4.196 4.320 0.008 0.000 0.217 57 A C 2.299 179.928 177.584 0.074 0.000 1.181 57 A CA 1.556 53.690 52.037 0.163 0.000 0.623 57 A CB -0.776 18.463 19.000 0.399 0.000 0.818 57 A HN 0.397 nan 8.150 nan 0.000 0.443 58 A N -0.235 122.609 122.820 0.039 0.000 1.902 58 A HA -0.160 4.164 4.320 0.008 0.000 0.217 58 A C 2.108 179.701 177.584 0.014 0.000 1.181 58 A CA 1.820 53.867 52.037 0.016 0.000 0.623 58 A CB -0.346 18.649 19.000 -0.008 0.000 0.818 58 A HN 0.375 nan 8.150 nan 0.000 0.443 59 K N -0.156 120.251 120.400 0.011 0.000 2.025 59 K HA -0.011 4.314 4.320 0.008 0.000 0.207 59 K C 1.896 178.507 176.600 0.018 0.000 1.049 59 K CA 1.125 57.420 56.287 0.013 0.000 0.933 59 K CB -0.711 31.792 32.500 0.004 0.000 0.714 59 K HN 0.548 nan 8.250 nan 0.000 0.438 60 L N 0.393 121.616 121.223 -0.000 0.000 2.131 60 L HA -0.184 4.161 4.340 0.008 0.000 0.210 60 L C 2.439 179.279 176.870 -0.050 0.000 1.092 60 L CA 0.724 55.540 54.840 -0.039 0.000 0.759 60 L CB -0.389 41.616 42.059 -0.090 0.000 0.903 60 L HN 0.146 nan 8.230 nan 0.000 0.435 61 C N -0.722 118.561 119.300 -0.028 0.000 2.500 61 C HA -0.052 4.413 4.460 0.008 0.000 0.273 61 C C 1.273 176.255 174.990 -0.013 0.000 1.428 61 C CA -0.730 58.267 59.018 -0.035 0.000 1.766 61 C CB -1.052 26.676 27.740 -0.021 0.000 1.817 61 C HN 0.387 nan 8.230 nan 0.000 0.543 62 D N 0.791 121.205 120.400 0.023 0.000 2.450 62 D HA -0.013 4.632 4.640 0.008 0.000 0.247 62 D C 1.009 177.329 176.300 0.033 0.000 1.162 62 D CA 0.256 54.293 54.000 0.062 0.000 0.879 62 D CB 0.538 41.428 40.800 0.151 0.000 1.163 62 D HN 0.407 nan 8.370 nan 0.000 0.472 63 R N 2.885 123.386 120.500 0.002 0.000 2.189 63 R HA -0.027 4.318 4.340 0.008 0.000 0.218 63 R C 1.335 177.585 176.300 -0.083 0.000 1.074 63 R CA 0.691 56.769 56.100 -0.037 0.000 0.991 63 R CB 0.236 30.508 30.300 -0.047 0.000 0.883 63 R HN 0.495 nan 8.270 nan 0.000 0.457 64 N N -0.542 118.073 118.700 -0.142 0.000 2.482 64 N HA 0.029 4.774 4.740 0.008 0.000 0.179 64 N C 1.044 176.306 175.510 -0.414 0.000 1.039 64 N CA 0.830 53.674 53.050 -0.343 0.000 0.884 64 N CB 0.227 38.379 38.487 -0.559 0.000 1.113 64 N HN 0.128 nan 8.380 nan 0.000 0.440 65 F N 0.723 120.664 119.950 -0.016 0.000 2.746 65 F HA 0.345 4.877 4.527 0.008 0.000 0.297 65 F C 1.696 177.487 175.800 -0.014 0.000 1.113 65 F CA -0.290 57.702 58.000 -0.014 0.000 1.367 65 F CB 0.532 39.525 39.000 -0.012 0.000 1.111 65 F HN -0.068 nan 8.300 nan 0.000 0.590 66 G N -0.567 108.301 108.800 0.115 0.000 3.257 66 G HA2 0.366 4.331 3.960 0.008 0.000 0.205 66 G HA3 0.366 4.331 3.960 0.008 0.000 0.205 66 G C 0.491 175.404 174.900 0.023 0.000 1.234 66 G CA -0.150 44.986 45.100 0.060 0.000 0.918 66 G HN -0.215 nan 8.290 nan 0.000 0.602 67 V N 0.505 120.415 119.914 -0.006 0.000 2.407 67 V HA 0.356 4.481 4.120 0.008 0.000 0.245 67 V C 1.464 177.578 176.094 0.034 0.000 1.041 67 V CA 1.741 64.053 62.300 0.020 0.000 1.040 67 V CB -0.857 30.888 31.823 -0.130 0.000 0.671 67 V HN 1.938 nan 8.190 nan 0.000 0.455 68 G N -0.282 108.508 108.800 -0.017 0.000 3.439 68 G HA2 0.475 4.440 3.960 0.008 0.000 0.686 68 G HA3 0.475 4.440 3.960 0.008 0.000 0.686 68 G C -0.605 174.268 174.900 -0.046 0.000 1.075 68 G CA -0.232 44.855 45.100 -0.021 0.000 0.926 68 G HN 1.387 nan 8.290 nan 0.000 0.485 69 A N 1.865 124.632 122.820 -0.088 0.000 2.544 69 A HA 0.778 5.103 4.320 0.008 0.000 0.291 69 A C 0.284 177.757 177.584 -0.186 0.000 1.055 69 A CA 0.340 52.284 52.037 -0.156 0.000 0.651 69 A CB 0.598 19.503 19.000 -0.157 0.000 1.296 69 A HN 0.476 nan 8.150 nan 0.000 0.431 70 D N -0.110 120.091 120.400 -0.333 0.000 2.348 70 D HA 0.378 5.023 4.640 0.008 0.000 0.211 70 D C 0.805 177.039 176.300 -0.109 0.000 0.998 70 D CA 2.013 55.842 54.000 -0.284 0.000 0.873 70 D CB 0.757 41.294 40.800 -0.439 0.000 0.925 70 D HN 1.105 nan 8.370 nan 0.000 0.524 71 G N -1.004 107.772 108.800 -0.040 0.000 2.356 71 G HA2 0.383 4.348 3.960 0.008 0.000 0.294 71 G HA3 0.383 4.348 3.960 0.008 0.000 0.294 71 G C -1.832 173.177 174.900 0.181 0.000 1.423 71 G CA -0.610 44.611 45.100 0.202 0.000 0.806 71 G HN -0.088 nan 8.290 nan 0.000 0.527 72 V N 0.727 120.681 119.914 0.068 0.000 2.448 72 V HA 0.613 4.738 4.120 0.008 0.000 0.295 72 V C -0.184 175.665 176.094 -0.408 0.000 1.025 72 V CA -0.546 61.628 62.300 -0.209 0.000 0.859 72 V CB 1.407 33.061 31.823 -0.281 0.000 0.988 72 V HN 0.611 nan 8.190 nan 0.000 0.431 73 I N 4.749 125.013 120.570 -0.509 0.000 2.433 73 I HA 0.514 4.689 4.170 0.008 0.000 0.292 73 I C -1.115 174.655 176.117 -0.578 0.000 1.001 73 I CA -0.317 60.718 61.300 -0.440 0.000 1.119 73 I CB 1.807 39.620 38.000 -0.311 0.000 1.289 73 I HN 0.427 nan 8.210 nan 0.000 0.438 74 F N 4.371 124.248 119.950 -0.120 0.000 2.436 74 F HA 0.594 5.126 4.527 0.008 0.000 0.340 74 F C 0.556 176.394 175.800 0.064 0.000 1.113 74 F CA -0.760 57.199 58.000 -0.068 0.000 1.022 74 F CB 1.583 40.515 39.000 -0.112 0.000 1.128 74 F HN 0.397 nan 8.300 nan 0.000 0.466 75 A N 6.329 129.237 122.820 0.147 0.000 2.316 75 A HA 0.691 5.016 4.320 0.008 0.000 0.311 75 A C -0.149 177.548 177.584 0.188 0.000 1.339 75 A CA -0.583 51.479 52.037 0.042 0.000 0.960 75 A CB -0.115 18.635 19.000 -0.416 0.000 1.152 75 A HN 0.717 nan 8.150 nan 0.000 0.547 76 M N 3.165 122.944 119.600 0.300 0.000 2.753 76 M HA 0.469 4.954 4.480 0.008 0.000 0.299 76 M C -2.529 173.924 176.300 0.254 0.000 1.219 76 M CA -2.378 53.053 55.300 0.219 0.000 0.900 76 M CB 0.916 33.614 32.600 0.163 0.000 1.628 76 M HN 0.301 nan 8.290 nan 0.000 0.502 77 P HA 0.095 nan 4.420 nan 0.000 0.269 77 P C 0.063 177.414 177.300 0.085 0.000 1.209 77 P CA 0.041 63.209 63.100 0.114 0.000 0.776 77 P CB 0.102 31.832 31.700 0.051 0.000 0.876 78 G N 1.283 110.093 108.800 0.016 0.000 2.690 78 G HA2 0.323 4.288 3.960 0.008 0.000 0.239 78 G HA3 0.323 4.288 3.960 0.008 0.000 0.239 78 G C -0.687 174.186 174.900 -0.045 0.000 1.233 78 G CA -0.210 44.880 45.100 -0.015 0.000 0.847 78 G HN 0.402 nan 8.290 nan 0.000 0.588 79 V N 1.871 121.735 119.914 -0.083 0.000 2.638 79 V HA 0.280 4.405 4.120 0.008 0.000 0.306 79 V C -0.287 175.708 176.094 -0.165 0.000 1.052 79 V CA -0.965 61.214 62.300 -0.202 0.000 0.885 79 V CB 1.666 33.165 31.823 -0.540 0.000 0.999 79 V HN 0.886 nan 8.190 nan 0.000 0.424 80 N N 4.148 122.773 118.700 -0.125 0.000 2.699 80 N HA -0.220 4.525 4.740 0.008 0.000 0.256 80 N C 0.971 176.456 175.510 -0.042 0.000 0.993 80 N CA 1.767 54.771 53.050 -0.076 0.000 0.759 80 N CB -0.940 37.500 38.487 -0.078 0.000 0.906 80 N HN 1.498 nan 8.380 nan 0.000 0.541 81 G N -1.981 106.794 108.800 -0.041 0.000 3.047 81 G HA2 -0.302 3.663 3.960 0.008 0.000 0.203 81 G HA3 -0.302 3.663 3.960 0.008 0.000 0.203 81 G C 0.227 175.112 174.900 -0.026 0.000 1.444 81 G CA 0.759 45.843 45.100 -0.026 0.000 1.020 81 G HN 1.287 nan 8.290 nan 0.000 0.563 82 T N 0.601 115.152 114.554 -0.005 0.000 2.882 82 T HA 0.188 4.543 4.350 0.008 0.000 0.330 82 T C 1.017 175.688 174.700 -0.049 0.000 1.075 82 T CA 1.280 63.389 62.100 0.014 0.000 1.129 82 T CB 0.516 69.426 68.868 0.071 0.000 1.071 82 T HN 0.299 nan 8.240 nan 0.000 0.531 83 D N 1.262 121.627 120.400 -0.058 0.000 2.117 83 D HA 0.054 4.699 4.640 0.008 0.000 0.198 83 D C 0.299 176.218 176.300 -0.636 0.000 0.982 83 D CA 1.689 55.508 54.000 -0.303 0.000 0.828 83 D CB -0.068 40.663 40.800 -0.114 0.000 0.967 83 D HN 0.754 nan 8.370 nan 0.000 0.464 84 Y N -1.410 118.954 120.300 0.108 0.000 2.728 84 Y HA 0.568 5.123 4.550 0.007 0.000 0.330 84 Y C -0.517 175.447 175.900 0.106 0.000 1.234 84 Y CA -1.389 56.789 58.100 0.130 0.000 1.070 84 Y CB 1.496 40.106 38.460 0.250 0.000 1.300 84 Y HN -0.202 nan 8.280 nan 0.000 0.467 85 A N 1.419 124.439 122.820 0.332 0.000 2.413 85 A HA 0.856 5.180 4.320 0.008 0.000 0.307 85 A C -1.491 176.208 177.584 0.193 0.000 1.087 85 A CA -0.785 51.382 52.037 0.217 0.000 0.750 85 A CB 1.908 21.041 19.000 0.222 0.000 1.296 85 A HN 0.742 nan 8.150 nan 0.000 0.423 86 M N 1.671 121.289 119.600 0.029 0.000 2.326 86 M HA 0.589 5.074 4.480 0.008 0.000 0.306 86 M C -1.206 175.117 176.300 0.038 0.000 1.054 86 M CA -0.320 55.005 55.300 0.042 0.000 0.922 86 M CB 1.602 34.010 32.600 -0.320 0.000 1.632 86 M HN 0.814 nan 8.290 nan 0.000 0.436 87 R N 4.067 124.631 120.500 0.107 0.000 2.750 87 R HA 0.775 5.120 4.340 0.008 0.000 0.281 87 R C -1.397 174.943 176.300 0.066 0.000 0.972 87 R CA -0.791 55.335 56.100 0.044 0.000 0.912 87 R CB 2.990 33.269 30.300 -0.034 0.000 1.187 87 R HN 0.851 nan 8.270 nan 0.000 0.464 88 I N 1.531 122.101 120.570 -0.000 0.000 2.802 88 I HA 0.489 4.664 4.170 0.008 0.000 0.298 88 I C -1.623 174.589 176.117 0.157 0.000 1.176 88 I CA -0.750 60.543 61.300 -0.012 0.000 1.025 88 I CB 2.000 39.970 38.000 -0.050 0.000 1.243 88 I HN 0.564 nan 8.210 nan 0.000 0.424 89 F N 5.129 125.179 119.950 0.165 0.000 2.482 89 F HA 0.453 4.983 4.527 0.006 0.000 0.331 89 F C 0.482 176.333 175.800 0.085 0.000 1.115 89 F CA -1.139 56.941 58.000 0.132 0.000 0.955 89 F CB 1.660 40.769 39.000 0.182 0.000 1.136 89 F HN 0.482 nan 8.300 nan 0.000 0.452 90 N N 0.660 119.508 118.700 0.246 0.000 2.371 90 N HA -0.027 4.717 4.740 0.008 0.000 0.243 90 N C 1.081 176.652 175.510 0.102 0.000 1.287 90 N CA 0.282 53.413 53.050 0.135 0.000 0.911 90 N CB 1.114 39.639 38.487 0.063 0.000 1.142 90 N HN 0.645 nan 8.380 nan 0.000 0.451 91 S N -0.526 115.201 115.700 0.044 0.000 2.469 91 S HA -0.164 4.311 4.470 0.008 0.000 0.238 91 S C 0.883 175.490 174.600 0.011 0.000 0.998 91 S CA 1.030 59.239 58.200 0.015 0.000 0.957 91 S CB -0.153 63.029 63.200 -0.031 0.000 0.764 91 S HN 0.723 nan 8.310 nan 0.000 0.514 92 D N 0.250 120.655 120.400 0.008 0.000 2.339 92 D HA 0.222 4.866 4.640 0.008 0.000 0.217 92 D C 1.427 177.722 176.300 -0.008 0.000 1.050 92 D CA 0.648 54.651 54.000 0.004 0.000 0.856 92 D CB -0.398 40.408 40.800 0.010 0.000 0.922 92 D HN 0.540 nan 8.370 nan 0.000 0.518 93 G N 0.554 109.352 108.800 -0.005 0.000 2.241 93 G HA2 -0.301 3.664 3.960 0.008 0.000 0.244 93 G HA3 -0.301 3.664 3.960 0.008 0.000 0.244 93 G C 0.469 175.290 174.900 -0.131 0.000 0.998 93 G CA 0.399 45.453 45.100 -0.077 0.000 0.621 93 G HN 0.791 nan 8.290 nan 0.000 0.519 94 S N -0.154 115.521 115.700 -0.042 0.000 2.584 94 S HA 0.504 4.979 4.470 0.008 0.000 0.270 94 S C 0.043 174.674 174.600 0.053 0.000 1.346 94 S CA 0.424 58.608 58.200 -0.027 0.000 1.018 94 S CB 1.999 65.199 63.200 0.000 0.000 0.899 94 S HN 0.714 nan 8.310 nan 0.000 0.542 95 E N 2.249 122.496 120.200 0.078 0.000 2.102 95 E HA 0.390 4.745 4.350 0.008 0.000 0.263 95 E C -2.337 174.334 176.600 0.118 0.000 0.894 95 E CA -2.245 54.287 56.400 0.219 0.000 0.746 95 E CB 0.800 30.682 29.700 0.303 0.000 1.129 95 E HN 0.576 nan 8.360 nan 0.000 0.416 96 P HA 0.185 nan 4.420 nan 0.000 0.276 96 P C -0.309 177.002 177.300 0.018 0.000 1.261 96 P CA -0.251 62.867 63.100 0.029 0.000 0.800 96 P CB 1.181 32.889 31.700 0.013 0.000 1.066 97 E N -0.709 119.482 120.200 -0.016 0.000 2.385 97 E HA 0.172 4.527 4.350 0.008 0.000 0.194 97 E C 0.659 177.221 176.600 -0.064 0.000 1.013 97 E CA 0.864 57.243 56.400 -0.036 0.000 0.866 97 E CB -0.040 29.633 29.700 -0.045 0.000 0.832 97 E HN 0.273 nan 8.360 nan 0.000 0.500 98 M N -1.180 118.384 119.600 -0.060 0.000 2.949 98 M HA 0.333 4.818 4.480 0.008 0.000 0.270 98 M C -1.879 174.372 176.300 -0.081 0.000 1.221 98 M CA -0.969 54.278 55.300 -0.089 0.000 0.818 98 M CB 2.055 34.600 32.600 -0.093 0.000 1.635 98 M HN -0.004 nan 8.290 nan 0.000 0.492 99 C N 0.528 119.756 119.300 -0.120 0.000 2.928 99 C HA 0.610 5.075 4.460 0.008 0.000 0.396 99 C C 1.172 176.077 174.990 -0.142 0.000 1.052 99 C CA 0.202 59.144 59.018 -0.126 0.000 1.251 99 C CB 0.418 28.028 27.740 -0.216 0.000 1.684 99 C HN 1.082 nan 8.230 nan 0.000 0.501 100 G N 3.647 112.398 108.800 -0.082 0.000 2.414 100 G HA2 -0.123 3.841 3.960 0.008 0.000 0.215 100 G HA3 -0.123 3.841 3.960 0.008 0.000 0.215 100 G C 1.306 176.178 174.900 -0.047 0.000 1.188 100 G CA 1.014 46.074 45.100 -0.067 0.000 0.783 100 G HN 0.778 nan 8.290 nan 0.000 0.537 101 N N 1.252 119.954 118.700 0.004 0.000 2.223 101 N HA -0.090 4.655 4.740 0.008 0.000 0.185 101 N C 2.319 177.815 175.510 -0.024 0.000 1.016 101 N CA 1.275 54.368 53.050 0.071 0.000 0.863 101 N CB -0.624 37.999 38.487 0.226 0.000 0.983 101 N HN 0.331 nan 8.380 nan 0.000 0.429 102 G N 0.516 109.147 108.800 -0.281 0.000 2.408 102 G HA2 -0.160 3.805 3.960 0.008 0.000 0.217 102 G HA3 -0.160 3.805 3.960 0.008 0.000 0.217 102 G C 1.590 176.323 174.900 -0.278 0.000 1.150 102 G CA 0.401 45.137 45.100 -0.607 0.000 0.776 102 G HN 0.257 nan 8.290 nan 0.000 0.542 103 V N 0.396 120.195 119.914 -0.192 0.000 2.809 103 V HA 0.009 4.134 4.120 0.008 0.000 0.256 103 V C 2.813 178.892 176.094 -0.025 0.000 1.080 103 V CA 1.397 63.619 62.300 -0.130 0.000 1.102 103 V CB -0.346 31.370 31.823 -0.179 0.000 0.705 103 V HN 0.343 nan 8.190 nan 0.000 0.475 104 R N -1.260 119.225 120.500 -0.024 0.000 2.090 104 R HA -0.113 4.231 4.340 0.008 0.000 0.228 104 R C 2.298 178.591 176.300 -0.011 0.000 1.110 104 R CA 1.631 57.742 56.100 0.019 0.000 0.973 104 R CB -0.700 29.618 30.300 0.030 0.000 0.869 104 R HN 0.507 nan 8.270 nan 0.000 0.440 105 C N 0.195 119.452 119.300 -0.070 0.000 2.446 105 C HA -0.086 4.379 4.460 0.008 0.000 0.277 105 C C 2.369 177.134 174.990 -0.375 0.000 1.275 105 C CA 0.171 59.045 59.018 -0.240 0.000 1.727 105 C CB -1.011 26.624 27.740 -0.174 0.000 2.010 105 C HN 0.414 nan 8.230 nan 0.000 0.486 106 F N 2.403 122.143 119.950 -0.349 0.000 2.095 106 F HA -0.148 4.384 4.527 0.008 0.000 0.298 106 F C 2.379 178.021 175.800 -0.263 0.000 1.104 106 F CA 1.618 59.443 58.000 -0.293 0.000 1.232 106 F CB -0.611 38.246 39.000 -0.239 0.000 0.987 106 F HN 0.170 nan 8.300 nan 0.000 0.475 107 A N 0.616 123.528 122.820 0.155 0.000 1.883 107 A HA -0.202 4.123 4.320 0.008 0.000 0.217 107 A C 2.396 180.019 177.584 0.064 0.000 1.186 107 A CA 1.646 53.784 52.037 0.167 0.000 0.624 107 A CB -0.675 18.505 19.000 0.300 0.000 0.822 107 A HN 0.348 nan 8.150 nan 0.000 0.444 108 R N -1.718 118.776 120.500 -0.010 0.000 2.081 108 R HA -0.098 4.247 4.340 0.008 0.000 0.235 108 R C 2.048 178.329 176.300 -0.031 0.000 1.131 108 R CA 1.421 57.528 56.100 0.012 0.000 0.960 108 R CB -0.854 29.472 30.300 0.044 0.000 0.856 108 R HN 0.710 nan 8.270 nan 0.000 0.436 109 F N 1.238 120.895 119.950 -0.489 0.000 2.069 109 F HA -0.254 4.277 4.527 0.007 0.000 0.298 109 F C 2.155 177.717 175.800 -0.396 0.000 1.113 109 F CA 1.051 58.770 58.000 -0.467 0.000 1.214 109 F CB 0.033 38.602 39.000 -0.719 0.000 0.978 109 F HN -0.136 nan 8.300 nan 0.000 0.474 110 I N 1.042 121.282 120.570 -0.550 0.000 2.142 110 I HA -0.281 3.893 4.170 0.008 0.000 0.240 110 I C 2.873 178.762 176.117 -0.380 0.000 1.078 110 I CA 1.524 62.385 61.300 -0.732 0.000 1.343 110 I CB -2.179 35.131 38.000 -1.150 0.000 1.046 110 I HN 0.230 nan 8.210 nan 0.000 0.405 111 A N 0.478 123.216 122.820 -0.136 0.000 1.948 111 A HA -0.271 4.053 4.320 0.008 0.000 0.220 111 A C 2.288 179.842 177.584 -0.050 0.000 1.177 111 A CA 2.222 54.275 52.037 0.027 0.000 0.636 111 A CB -0.606 18.483 19.000 0.147 0.000 0.815 111 A HN 0.463 nan 8.150 nan 0.000 0.449 112 E N 0.191 120.352 120.200 -0.065 0.000 2.046 112 E HA -0.080 4.274 4.350 0.008 0.000 0.190 112 E C 1.816 178.328 176.600 -0.147 0.000 0.982 112 E CA 1.234 57.604 56.400 -0.050 0.000 0.800 112 E CB -0.458 29.272 29.700 0.051 0.000 0.756 112 E HN 0.572 nan 8.360 nan 0.000 0.449 113 L N 0.371 121.418 121.223 -0.294 0.000 2.093 113 L HA -0.071 4.274 4.340 0.008 0.000 0.208 113 L C 1.725 178.465 176.870 -0.217 0.000 1.085 113 L CA 1.150 55.786 54.840 -0.340 0.000 0.755 113 L CB -0.208 41.504 42.059 -0.579 0.000 0.904 113 L HN 0.098 nan 8.230 nan 0.000 0.435 114 E N -0.186 119.906 120.200 -0.180 0.000 2.444 114 E HA -0.014 4.341 4.350 0.008 0.000 0.191 114 E C -0.020 176.535 176.600 -0.076 0.000 1.041 114 E CA -0.132 56.207 56.400 -0.102 0.000 0.883 114 E CB -0.238 29.428 29.700 -0.056 0.000 1.024 114 E HN 0.383 nan 8.360 nan 0.000 0.470 115 N N 0.864 119.519 118.700 -0.075 0.000 2.727 115 N HA -0.200 4.545 4.740 0.008 0.000 0.249 115 N C -0.925 174.564 175.510 -0.035 0.000 1.048 115 N CA -0.112 52.913 53.050 -0.042 0.000 0.714 115 N CB -0.861 37.608 38.487 -0.031 0.000 0.959 115 N HN 0.133 nan 8.380 nan 0.000 0.544 116 L N 1.540 122.717 121.223 -0.075 0.000 2.265 116 L HA 0.318 4.662 4.340 0.008 0.000 0.288 116 L C 0.331 177.223 176.870 0.037 0.000 1.058 116 L CA -0.507 54.235 54.840 -0.163 0.000 0.809 116 L CB 1.318 43.028 42.059 -0.582 0.000 1.179 116 L HN 0.172 nan 8.230 nan 0.000 0.429 117 Q N 2.396 122.300 119.800 0.173 0.000 2.248 117 Q HA 0.661 5.006 4.340 0.008 0.000 0.263 117 Q C 0.506 176.643 176.000 0.228 0.000 1.007 117 Q CA -0.254 55.649 55.803 0.167 0.000 0.877 117 Q CB 1.983 30.783 28.738 0.103 0.000 1.315 117 Q HN 0.775 nan 8.270 nan 0.000 0.454 118 G N 1.371 110.251 108.800 0.134 0.000 2.697 118 G HA2 -0.315 3.650 3.960 0.008 0.000 0.240 118 G HA3 -0.315 3.650 3.960 0.008 0.000 0.240 118 G C -0.435 174.496 174.900 0.052 0.000 1.346 118 G CA 0.039 45.177 45.100 0.062 0.000 0.887 118 G HN 0.700 nan 8.290 nan 0.000 0.569 119 K N 0.485 120.843 120.400 -0.069 0.000 2.489 119 K HA 0.332 4.657 4.320 0.008 0.000 0.278 119 K C -0.315 176.097 176.600 -0.314 0.000 1.000 119 K CA 0.244 56.462 56.287 -0.114 0.000 1.012 119 K CB 0.034 32.462 32.500 -0.120 0.000 0.903 119 K HN 0.662 nan 8.250 nan 0.000 0.485 120 H N 0.763 119.746 119.070 -0.144 0.000 3.086 120 H HA 0.153 4.714 4.556 0.009 0.000 0.353 120 H C -1.275 173.759 175.328 -0.490 0.000 1.134 120 H CA -0.691 55.171 56.048 -0.309 0.000 1.248 120 H CB 1.958 31.515 29.762 -0.342 0.000 1.878 120 H HN 0.783 nan 8.280 nan 0.000 0.527 121 S N 2.541 117.990 115.700 -0.419 0.000 2.536 121 S HA 0.828 5.303 4.470 0.008 0.000 0.298 121 S C -1.082 173.221 174.600 -0.496 0.000 1.083 121 S CA -0.666 57.309 58.200 -0.376 0.000 0.995 121 S CB 1.549 64.672 63.200 -0.128 0.000 1.058 121 S HN 0.314 nan 8.310 nan 0.000 0.488 122 F N 0.384 120.417 119.950 0.139 0.000 2.588 122 F HA 0.642 5.175 4.527 0.009 0.000 0.314 122 F C 0.439 176.307 175.800 0.113 0.000 1.069 122 F CA -0.849 57.250 58.000 0.166 0.000 0.931 122 F CB 2.298 41.465 39.000 0.279 0.000 1.260 122 F HN 0.716 nan 8.300 nan 0.000 0.465 123 T N 0.273 115.003 114.554 0.293 0.000 2.795 123 T HA 0.811 5.166 4.350 0.008 0.000 0.282 123 T C -0.675 174.121 174.700 0.159 0.000 0.980 123 T CA -0.524 61.675 62.100 0.165 0.000 1.012 123 T CB 0.956 69.886 68.868 0.102 0.000 0.936 123 T HN 0.479 nan 8.240 nan 0.000 0.457 124 I N 2.365 122.979 120.570 0.072 0.000 2.498 124 I HA 0.302 4.477 4.170 0.008 0.000 0.290 124 I C -0.415 175.701 176.117 -0.002 0.000 1.032 124 I CA -1.137 60.160 61.300 -0.005 0.000 1.073 124 I CB 2.041 39.897 38.000 -0.240 0.000 1.251 124 I HN 0.779 nan 8.210 nan 0.000 0.426 125 H N 4.772 123.817 119.070 -0.042 0.000 2.562 125 H HA 0.520 5.081 4.556 0.008 0.000 0.314 125 H C -0.326 174.964 175.328 -0.063 0.000 1.079 125 H CA -0.045 55.981 56.048 -0.035 0.000 1.349 125 H CB 0.967 30.724 29.762 -0.009 0.000 1.432 125 H HN 0.730 nan 8.280 nan 0.000 0.479 126 T N 0.386 114.596 114.554 -0.572 0.000 2.742 126 T HA 0.372 4.726 4.350 0.008 0.000 0.282 126 T C 1.330 175.767 174.700 -0.439 0.000 1.025 126 T CA -0.523 61.343 62.100 -0.390 0.000 1.020 126 T CB 1.058 69.775 68.868 -0.252 0.000 1.317 126 T HN 0.522 nan 8.240 nan 0.000 0.538 127 G N -0.665 108.001 108.800 -0.222 0.000 2.679 127 G HA2 0.317 4.282 3.960 0.008 0.000 0.212 127 G HA3 0.317 4.282 3.960 0.008 0.000 0.212 127 G C 1.137 175.957 174.900 -0.134 0.000 1.137 127 G CA 0.435 45.448 45.100 -0.145 0.000 0.787 127 G HN 1.136 nan 8.290 nan 0.000 0.534 128 A N -0.769 121.958 122.820 -0.156 0.000 2.348 128 A HA 0.617 4.942 4.320 0.008 0.000 0.224 128 A C 1.355 178.858 177.584 -0.134 0.000 1.227 128 A CA 1.117 53.081 52.037 -0.122 0.000 0.885 128 A CB -0.104 18.829 19.000 -0.113 0.000 0.933 128 A HN 1.601 nan 8.150 nan 0.000 0.506 129 G N -0.851 107.835 108.800 -0.190 0.000 2.428 129 G HA2 0.099 4.064 3.960 0.008 0.000 0.202 129 G HA3 0.099 4.064 3.960 0.008 0.000 0.202 129 G C -0.529 174.284 174.900 -0.144 0.000 1.247 129 G CA -0.344 44.666 45.100 -0.150 0.000 1.020 129 G HN 1.109 nan 8.290 nan 0.000 0.529 130 L N 0.958 122.148 121.223 -0.055 0.000 2.410 130 L HA 0.660 5.005 4.340 0.008 0.000 0.273 130 L C 0.164 177.012 176.870 -0.036 0.000 1.144 130 L CA -0.208 54.621 54.840 -0.018 0.000 0.863 130 L CB 0.238 42.319 42.059 0.037 0.000 1.140 130 L HN 0.536 nan 8.230 nan 0.000 0.463 131 I N 6.264 126.807 120.570 -0.046 0.000 2.498 131 I HA 0.336 4.511 4.170 0.008 0.000 0.290 131 I C -0.824 175.288 176.117 -0.007 0.000 1.032 131 I CA -0.575 60.692 61.300 -0.054 0.000 1.073 131 I CB 1.975 39.906 38.000 -0.115 0.000 1.251 131 I HN 0.240 nan 8.210 nan 0.000 0.426 132 V N 7.229 127.158 119.914 0.025 0.000 2.340 132 V HA 0.320 4.445 4.120 0.008 0.000 0.277 132 V C -2.287 173.861 176.094 0.090 0.000 1.017 132 V CA -1.301 61.043 62.300 0.072 0.000 0.820 132 V CB 1.460 33.331 31.823 0.081 0.000 1.028 132 V HN 0.562 nan 8.190 nan 0.000 0.436 133 P HA 0.413 nan 4.420 nan 0.000 0.281 133 P C -0.785 176.595 177.300 0.133 0.000 1.249 133 P CA -0.344 62.839 63.100 0.138 0.000 0.810 133 P CB 1.945 33.751 31.700 0.176 0.000 1.008 134 E N 2.247 122.506 120.200 0.098 0.000 2.302 134 E HA 0.311 4.666 4.350 0.008 0.000 0.263 134 E C -0.663 175.968 176.600 0.053 0.000 0.897 134 E CA -0.648 55.773 56.400 0.036 0.000 0.809 134 E CB 0.910 30.620 29.700 0.017 0.000 1.270 134 E HN 0.315 nan 8.360 nan 0.000 0.410 135 I N 4.236 124.842 120.570 0.060 0.000 2.668 135 I HA -0.045 4.130 4.170 0.008 0.000 0.285 135 I C 0.846 176.986 176.117 0.039 0.000 1.168 135 I CA 0.098 61.447 61.300 0.081 0.000 1.424 135 I CB 0.400 38.474 38.000 0.124 0.000 1.377 135 I HN 0.459 nan 8.210 nan 0.000 0.560 136 Q N 4.594 124.418 119.800 0.040 0.000 2.249 136 Q HA 0.106 4.451 4.340 0.008 0.000 0.226 136 Q C 0.530 176.539 176.000 0.016 0.000 0.983 136 Q CA -0.466 55.349 55.803 0.019 0.000 0.930 136 Q CB 0.760 29.512 28.738 0.023 0.000 1.193 136 Q HN 0.492 nan 8.270 nan 0.000 0.508 137 D N 0.913 121.315 120.400 0.002 0.000 2.182 137 D HA -0.164 4.481 4.640 0.008 0.000 0.201 137 D C 1.060 177.367 176.300 0.013 0.000 0.986 137 D CA 1.379 55.379 54.000 0.000 0.000 0.847 137 D CB 0.006 40.801 40.800 -0.009 0.000 0.942 137 D HN 0.582 nan 8.370 nan 0.000 0.467 138 D N -1.065 119.345 120.400 0.016 0.000 2.340 138 D HA 0.064 4.709 4.640 0.008 0.000 0.220 138 D C 1.558 177.877 176.300 0.032 0.000 1.039 138 D CA 0.911 54.924 54.000 0.022 0.000 0.866 138 D CB 0.089 40.901 40.800 0.019 0.000 0.913 138 D HN 0.255 nan 8.370 nan 0.000 0.523 139 G N -0.070 108.754 108.800 0.039 0.000 2.268 139 G HA2 -0.308 3.657 3.960 0.008 0.000 0.240 139 G HA3 -0.308 3.657 3.960 0.008 0.000 0.240 139 G C 0.344 175.278 174.900 0.058 0.000 1.010 139 G CA 0.181 45.312 45.100 0.052 0.000 0.618 139 G HN 0.481 nan 8.290 nan 0.000 0.516 140 Q N -0.183 119.647 119.800 0.050 0.000 2.535 140 Q HA 0.498 4.843 4.340 0.008 0.000 0.228 140 Q C -0.055 175.983 176.000 0.062 0.000 1.062 140 Q CA 0.206 56.041 55.803 0.054 0.000 0.967 140 Q CB 1.404 30.170 28.738 0.047 0.000 1.273 140 Q HN 0.277 nan 8.270 nan 0.000 0.554 141 V N 1.815 121.769 119.914 0.067 0.000 2.409 141 V HA 0.289 4.414 4.120 0.008 0.000 0.291 141 V C -0.393 175.746 176.094 0.075 0.000 1.020 141 V CA -0.646 61.701 62.300 0.078 0.000 0.848 141 V CB 1.428 33.303 31.823 0.087 0.000 0.990 141 V HN 0.569 nan 8.190 nan 0.000 0.430 142 K N 4.269 124.718 120.400 0.081 0.000 2.240 142 K HA 0.713 5.038 4.320 0.008 0.000 0.271 142 K C -1.355 175.317 176.600 0.120 0.000 1.018 142 K CA -0.409 55.939 56.287 0.101 0.000 0.874 142 K CB 1.667 34.224 32.500 0.096 0.000 1.098 142 K HN 0.505 nan 8.250 nan 0.000 0.458 143 V N 3.310 123.293 119.914 0.115 0.000 2.513 143 V HA 0.130 4.255 4.120 0.008 0.000 0.299 143 V C -0.446 175.685 176.094 0.062 0.000 1.035 143 V CA -0.951 61.399 62.300 0.083 0.000 0.889 143 V CB 1.583 33.421 31.823 0.025 0.000 0.988 143 V HN 0.808 nan 8.190 nan 0.000 0.440 144 D N 4.924 125.348 120.400 0.041 0.000 2.374 144 D HA 0.174 4.819 4.640 0.008 0.000 0.240 144 D C 0.657 176.870 176.300 -0.145 0.000 1.229 144 D CA -0.273 53.638 54.000 -0.147 0.000 0.895 144 D CB 1.098 41.922 40.800 0.040 0.000 1.046 144 D HN 0.328 nan 8.370 nan 0.000 0.498 145 M N 2.559 122.021 119.600 -0.230 0.000 2.568 145 M HA 0.211 4.695 4.480 0.008 0.000 0.226 145 M C 1.190 177.368 176.300 -0.203 0.000 1.148 145 M CA 0.083 55.276 55.300 -0.178 0.000 1.007 145 M CB -0.935 31.562 32.600 -0.173 0.000 1.651 145 M HN 0.597 nan 8.290 nan 0.000 0.488 146 G N 1.166 109.836 108.800 -0.216 0.000 2.642 146 G HA2 -0.215 3.750 3.960 0.008 0.000 0.231 146 G HA3 -0.215 3.750 3.960 0.008 0.000 0.231 146 G C -0.145 174.440 174.900 -0.525 0.000 1.338 146 G CA -0.161 44.717 45.100 -0.369 0.000 0.883 146 G HN 0.505 nan 8.290 nan 0.000 0.570 147 T N -0.152 114.113 114.554 -0.482 0.000 2.895 147 T HA 0.760 5.115 4.350 0.008 0.000 0.283 147 T C -2.081 172.495 174.700 -0.206 0.000 1.014 147 T CA -0.710 61.205 62.100 -0.307 0.000 1.037 147 T CB 2.369 71.101 68.868 -0.227 0.000 1.006 147 T HN 0.763 nan 8.240 nan 0.000 0.468 148 P HA 0.400 nan 4.420 nan 0.000 0.275 148 P C -0.751 176.478 177.300 -0.119 0.000 1.228 148 P CA -0.581 62.384 63.100 -0.226 0.000 0.786 148 P CB 0.825 32.272 31.700 -0.422 0.000 0.927 149 I N 3.057 123.569 120.570 -0.095 0.000 2.321 149 I HA 0.175 4.350 4.170 0.008 0.000 0.291 149 I C 1.373 177.472 176.117 -0.031 0.000 0.998 149 I CA -0.447 60.827 61.300 -0.044 0.000 1.227 149 I CB 1.206 39.186 38.000 -0.034 0.000 1.368 149 I HN 0.239 nan 8.210 nan 0.000 0.466 150 L N 4.965 126.186 121.223 -0.003 0.000 2.672 150 L HA 0.225 4.570 4.340 0.008 0.000 0.236 150 L C 1.098 177.985 176.870 0.029 0.000 1.092 150 L CA -0.062 54.786 54.840 0.013 0.000 0.887 150 L CB 0.016 42.097 42.059 0.037 0.000 1.168 150 L HN 0.487 nan 8.230 nan 0.000 0.502 151 K N 1.746 122.162 120.400 0.027 0.000 2.419 151 K HA 0.106 4.431 4.320 0.008 0.000 0.282 151 K C 1.249 177.868 176.600 0.030 0.000 1.056 151 K CA 0.381 56.685 56.287 0.029 0.000 1.035 151 K CB 1.292 33.806 32.500 0.024 0.000 0.921 151 K HN 0.124 nan 8.250 nan 0.000 0.472 152 A N 4.736 127.576 122.820 0.034 0.000 1.894 152 A HA -0.330 3.994 4.320 0.008 0.000 0.220 152 A C 1.929 179.534 177.584 0.035 0.000 1.237 152 A CA 2.209 54.268 52.037 0.038 0.000 0.660 152 A CB -0.808 18.208 19.000 0.028 0.000 0.835 152 A HN 0.992 nan 8.150 nan 0.000 0.461 153 Q N -1.715 118.100 119.800 0.024 0.000 2.364 153 Q HA -0.147 4.198 4.340 0.008 0.000 0.207 153 Q C 0.437 176.452 176.000 0.025 0.000 0.970 153 Q CA 1.471 57.287 55.803 0.022 0.000 0.888 153 Q CB -0.282 28.465 28.738 0.015 0.000 0.951 153 Q HN 0.586 nan 8.270 nan 0.000 0.469 154 D N 0.543 120.958 120.400 0.025 0.000 2.354 154 D HA 0.034 4.679 4.640 0.008 0.000 0.209 154 D C 1.874 178.188 176.300 0.023 0.000 1.015 154 D CA 0.171 54.183 54.000 0.020 0.000 0.867 154 D CB 0.428 41.236 40.800 0.013 0.000 0.933 154 D HN 0.087 nan 8.370 nan 0.000 0.520 155 V N 1.923 121.860 119.914 0.037 0.000 2.252 155 V HA -0.104 4.021 4.120 0.008 0.000 0.249 155 V C -1.575 174.543 176.094 0.040 0.000 1.056 155 V CA 1.522 63.848 62.300 0.044 0.000 1.022 155 V CB -1.235 30.637 31.823 0.081 0.000 0.641 155 V HN 0.234 nan 8.190 nan 0.000 0.445 156 P HA 0.384 nan 4.420 nan 0.000 0.293 156 P C -0.851 176.543 177.300 0.157 0.000 1.291 156 P CA 0.160 63.310 63.100 0.084 0.000 0.867 156 P CB 2.228 33.964 31.700 0.059 0.000 1.074 157 T N 0.215 114.830 114.554 0.101 0.000 2.923 157 T HA 0.288 4.643 4.350 0.008 0.000 0.311 157 T C 0.431 175.095 174.700 -0.060 0.000 1.183 157 T CA -0.627 61.488 62.100 0.026 0.000 1.020 157 T CB 1.135 70.049 68.868 0.078 0.000 1.165 157 T HN 0.250 nan 8.240 nan 0.000 0.482 158 K N 2.389 122.700 120.400 -0.148 0.000 2.444 158 K HA 0.308 4.633 4.320 0.008 0.000 0.193 158 K C 0.559 177.099 176.600 -0.101 0.000 1.024 158 K CA -0.009 56.219 56.287 -0.098 0.000 1.077 158 K CB 0.031 32.477 32.500 -0.091 0.000 0.833 158 K HN 0.486 nan 8.250 nan 0.000 0.517 159 L N 1.632 122.770 121.223 -0.141 0.000 2.461 159 L HA 0.009 4.354 4.340 0.008 0.000 0.272 159 L C 0.288 177.135 176.870 -0.039 0.000 1.197 159 L CA -0.031 54.751 54.840 -0.097 0.000 0.836 159 L CB 0.863 42.861 42.059 -0.102 0.000 1.105 159 L HN -0.014 nan 8.230 nan 0.000 0.477 160 S N 1.131 116.818 115.700 -0.021 0.000 2.523 160 S HA 0.275 4.750 4.470 0.008 0.000 0.275 160 S C 0.479 175.085 174.600 0.009 0.000 1.281 160 S CA -0.676 57.522 58.200 -0.004 0.000 1.050 160 S CB 1.293 64.492 63.200 -0.001 0.000 0.937 160 S HN 0.776 nan 8.310 nan 0.000 0.492 161 G N 1.425 110.234 108.800 0.016 0.000 2.353 161 G HA2 0.122 4.087 3.960 0.008 0.000 0.239 161 G HA3 0.122 4.087 3.960 0.008 0.000 0.239 161 G C 0.547 175.463 174.900 0.026 0.000 1.295 161 G CA -0.514 44.602 45.100 0.025 0.000 0.884 161 G HN 0.950 nan 8.290 nan 0.000 0.537 162 N N -0.022 118.697 118.700 0.032 0.000 2.159 162 N HA 0.104 4.849 4.740 0.008 0.000 0.217 162 N C 0.480 176.010 175.510 0.034 0.000 1.223 162 N CA -0.407 52.661 53.050 0.031 0.000 0.896 162 N CB 0.642 39.148 38.487 0.033 0.000 1.064 162 N HN 0.402 nan 8.380 nan 0.000 0.518 163 K N 1.047 121.470 120.400 0.039 0.000 2.752 163 K HA 0.364 4.689 4.320 0.008 0.000 0.199 163 K C 0.328 176.953 176.600 0.042 0.000 1.069 163 K CA 0.020 56.331 56.287 0.041 0.000 1.033 163 K CB 0.509 33.039 32.500 0.050 0.000 1.229 163 K HN 0.249 nan 8.250 nan 0.000 0.572 164 G N 2.660 111.481 108.800 0.034 0.000 2.523 164 G HA2 -0.332 3.633 3.960 0.008 0.000 0.271 164 G HA3 -0.332 3.633 3.960 0.008 0.000 0.271 164 G C 0.351 175.271 174.900 0.032 0.000 1.146 164 G CA 0.264 45.384 45.100 0.033 0.000 0.961 164 G HN 0.604 nan 8.290 nan 0.000 0.549 165 E N 1.243 121.464 120.200 0.035 0.000 2.474 165 E HA 0.504 4.859 4.350 0.008 0.000 0.195 165 E C 1.116 177.738 176.600 0.037 0.000 1.039 165 E CA 0.336 56.755 56.400 0.032 0.000 0.881 165 E CB 0.605 30.323 29.700 0.030 0.000 0.970 165 E HN 0.787 nan 8.360 nan 0.000 0.486 166 A N 1.064 123.911 122.820 0.045 0.000 2.293 166 A HA 0.425 4.749 4.320 0.008 0.000 0.302 166 A C -0.040 177.575 177.584 0.052 0.000 1.119 166 A CA -0.493 51.574 52.037 0.051 0.000 0.823 166 A CB 0.967 20.004 19.000 0.062 0.000 1.097 166 A HN 0.029 nan 8.150 nan 0.000 0.491 167 V N 2.572 122.521 119.914 0.058 0.000 2.318 167 V HA 0.373 4.498 4.120 0.008 0.000 0.271 167 V C -0.522 175.619 176.094 0.077 0.000 1.030 167 V CA -0.195 62.143 62.300 0.064 0.000 0.844 167 V CB 0.702 32.567 31.823 0.070 0.000 1.015 167 V HN 0.559 nan 8.190 nan 0.000 0.460 168 V N 3.852 123.811 119.914 0.076 0.000 2.443 168 V HA 0.434 4.559 4.120 0.008 0.000 0.293 168 V C 0.452 176.601 176.094 0.091 0.000 1.021 168 V CA -0.704 61.649 62.300 0.089 0.000 0.848 168 V CB 1.288 33.159 31.823 0.079 0.000 0.998 168 V HN 1.023 nan 8.190 nan 0.000 0.424 169 E N 2.312 122.583 120.200 0.119 0.000 2.228 169 E HA -0.243 4.112 4.350 0.008 0.000 0.213 169 E C 0.144 176.807 176.600 0.105 0.000 1.282 169 E CA 0.535 57.010 56.400 0.126 0.000 0.707 169 E CB -0.453 29.304 29.700 0.096 0.000 1.150 169 E HN 0.997 nan 8.360 nan 0.000 0.362 170 A N 1.639 124.523 122.820 0.106 0.000 2.294 170 A HA 0.497 4.822 4.320 0.008 0.000 0.330 170 A C -0.048 177.594 177.584 0.097 0.000 1.133 170 A CA -0.294 51.793 52.037 0.083 0.000 0.836 170 A CB 1.121 20.159 19.000 0.063 0.000 1.190 170 A HN 0.429 nan 8.150 nan 0.000 0.492 171 E N 0.881 121.127 120.200 0.075 0.000 2.316 171 E HA 0.397 4.752 4.350 0.008 0.000 0.275 171 E C -1.367 175.269 176.600 0.059 0.000 1.029 171 E CA -0.207 56.244 56.400 0.084 0.000 0.871 171 E CB 0.536 30.273 29.700 0.062 0.000 1.022 171 E HN 0.541 nan 8.360 nan 0.000 0.418 172 L N 5.918 127.191 121.223 0.083 0.000 2.404 172 L HA 0.337 4.682 4.340 0.008 0.000 0.272 172 L C -1.304 175.594 176.870 0.046 0.000 0.980 172 L CA -0.936 53.894 54.840 -0.017 0.000 0.836 172 L CB 1.849 43.869 42.059 -0.065 0.000 1.238 172 L HN 0.429 nan 8.230 nan 0.000 0.408 173 V N 5.796 125.744 119.914 0.056 0.000 2.368 173 V HA 0.214 4.339 4.120 0.008 0.000 0.266 173 V C 0.164 176.359 176.094 0.167 0.000 1.045 173 V CA -0.379 61.993 62.300 0.121 0.000 0.899 173 V CB 1.384 33.264 31.823 0.096 0.000 1.006 173 V HN 0.445 nan 8.190 nan 0.000 0.470 174 V N 4.536 124.521 119.914 0.117 0.000 2.328 174 V HA 0.344 4.469 4.120 0.008 0.000 0.278 174 V C 0.503 176.629 176.094 0.054 0.000 1.021 174 V CA -0.409 61.888 62.300 -0.005 0.000 0.838 174 V CB 0.914 32.472 31.823 -0.441 0.000 0.999 174 V HN 1.000 nan 8.190 nan 0.000 0.447 175 D N 4.575 124.985 120.400 0.017 0.000 2.689 175 D HA -0.190 4.455 4.640 0.008 0.000 0.237 175 D C 1.328 177.657 176.300 0.048 0.000 1.148 175 D CA 1.903 55.913 54.000 0.017 0.000 0.656 175 D CB -1.067 39.745 40.800 0.021 0.000 1.050 175 D HN 1.377 nan 8.370 nan 0.000 0.426 176 G N -2.061 106.769 108.800 0.050 0.000 2.184 176 G HA2 -0.287 3.678 3.960 0.008 0.000 0.264 176 G HA3 -0.287 3.678 3.960 0.008 0.000 0.264 176 G C 0.397 175.341 174.900 0.074 0.000 0.975 176 G CA 0.419 45.550 45.100 0.052 0.000 0.642 176 G HN 0.903 nan 8.290 nan 0.000 0.536 177 V N 1.119 121.107 119.914 0.124 0.000 2.435 177 V HA 0.643 4.768 4.120 0.008 0.000 0.290 177 V C 0.534 176.748 176.094 0.199 0.000 1.030 177 V CA -0.340 62.043 62.300 0.139 0.000 0.881 177 V CB 1.876 33.816 31.823 0.195 0.000 0.983 177 V HN 0.264 nan 8.190 nan 0.000 0.445 178 S N 4.082 119.838 115.700 0.093 0.000 2.439 178 S HA 0.422 4.897 4.470 0.008 0.000 0.282 178 S C -0.877 173.780 174.600 0.094 0.000 1.170 178 S CA -0.356 57.913 58.200 0.114 0.000 1.054 178 S CB 0.113 63.344 63.200 0.052 0.000 0.956 178 S HN 0.592 nan 8.310 nan 0.000 0.490 179 W N 2.192 123.531 121.300 0.066 0.000 2.647 179 W HA 0.451 5.116 4.660 0.009 0.000 0.353 179 W C 0.302 176.889 176.519 0.113 0.000 1.080 179 W CA -0.833 56.589 57.345 0.128 0.000 1.208 179 W CB 0.897 30.491 29.460 0.223 0.000 1.396 179 W HN 0.485 nan 8.180 nan 0.000 0.573 180 N N 0.906 119.834 118.700 0.380 0.000 2.400 180 N HA 0.608 5.352 4.740 0.008 0.000 0.288 180 N C -1.183 174.511 175.510 0.305 0.000 1.024 180 N CA -0.570 52.640 53.050 0.267 0.000 0.894 180 N CB 1.742 40.348 38.487 0.197 0.000 1.173 180 N HN 0.235 nan 8.380 nan 0.000 0.487 181 V N -0.726 119.329 119.914 0.235 0.000 3.078 181 V HA 0.697 4.822 4.120 0.008 0.000 0.311 181 V C -0.485 175.707 176.094 0.164 0.000 1.138 181 V CA -0.547 61.875 62.300 0.203 0.000 1.007 181 V CB 1.957 33.910 31.823 0.216 0.000 1.045 181 V HN 0.456 nan 8.190 nan 0.000 0.432 182 T N 1.619 116.255 114.554 0.136 0.000 2.848 182 T HA 0.583 4.938 4.350 0.008 0.000 0.285 182 T C -0.713 174.037 174.700 0.083 0.000 0.995 182 T CA -0.199 61.973 62.100 0.119 0.000 0.970 182 T CB 1.161 70.118 68.868 0.148 0.000 0.976 182 T HN 1.021 nan 8.240 nan 0.000 0.441 183 C N 3.244 122.598 119.300 0.089 0.000 2.382 183 C HA 0.914 5.379 4.460 0.008 0.000 0.327 183 C C 0.089 175.104 174.990 0.041 0.000 1.250 183 C CA -0.774 58.294 59.018 0.084 0.000 1.707 183 C CB 0.323 28.160 27.740 0.161 0.000 2.272 183 C HN 0.804 nan 8.230 nan 0.000 0.506 184 V N 2.515 122.439 119.914 0.018 0.000 3.048 184 V HA 0.858 4.983 4.120 0.008 0.000 0.303 184 V C -0.697 175.408 176.094 0.020 0.000 1.214 184 V CA -0.021 62.267 62.300 -0.019 0.000 0.984 184 V CB 2.188 33.948 31.823 -0.106 0.000 1.054 184 V HN 0.909 nan 8.190 nan 0.000 0.430 185 S N 6.277 121.975 115.700 -0.003 0.000 2.501 185 S HA 0.730 5.205 4.470 0.008 0.000 0.301 185 S C -0.118 174.472 174.600 -0.017 0.000 1.096 185 S CA -0.803 57.415 58.200 0.029 0.000 1.063 185 S CB 1.618 64.818 63.200 -0.000 0.000 1.042 185 S HN 0.838 nan 8.310 nan 0.000 0.494 186 M N 4.027 123.644 119.600 0.028 0.000 2.778 186 M HA 0.295 4.780 4.480 0.008 0.000 0.359 186 M C 1.234 177.510 176.300 -0.040 0.000 1.216 186 M CA 0.454 55.719 55.300 -0.058 0.000 0.935 186 M CB -0.344 32.200 32.600 -0.093 0.000 1.330 186 M HN 1.117 nan 8.290 nan 0.000 0.516 187 G N 1.596 110.375 108.800 -0.035 0.000 2.490 187 G HA2 -0.248 3.717 3.960 0.008 0.000 0.214 187 G HA3 -0.248 3.717 3.960 0.008 0.000 0.214 187 G C 0.131 175.011 174.900 -0.034 0.000 1.151 187 G CA 0.106 45.180 45.100 -0.044 0.000 0.684 187 G HN 0.541 nan 8.290 nan 0.000 0.518 188 N N 2.337 121.024 118.700 -0.021 0.000 2.472 188 N HA 0.656 5.401 4.740 0.008 0.000 0.289 188 N C -3.051 172.371 175.510 -0.147 0.000 1.156 188 N CA -2.108 50.892 53.050 -0.084 0.000 0.940 188 N CB 2.053 40.478 38.487 -0.102 0.000 1.200 188 N HN 0.342 nan 8.380 nan 0.000 0.511 189 P HA 0.245 nan 4.420 nan 0.000 0.285 189 P C -1.027 175.901 177.300 -0.621 0.000 1.259 189 P CA 0.161 63.090 63.100 -0.285 0.000 0.794 189 P CB 0.741 32.333 31.700 -0.182 0.000 0.940 190 H N 0.870 119.821 119.070 -0.198 0.000 2.679 190 H HA 0.290 4.851 4.556 0.008 0.000 0.360 190 H C -0.607 174.553 175.328 -0.279 0.000 1.105 190 H CA -0.458 55.443 56.048 -0.245 0.000 1.196 190 H CB 2.128 31.772 29.762 -0.196 0.000 1.636 190 H HN 0.452 nan 8.280 nan 0.000 0.531 191 C N 5.725 124.854 119.300 -0.284 0.000 2.316 191 C HA 0.550 5.014 4.460 0.008 0.000 0.324 191 C C -0.600 174.206 174.990 -0.308 0.000 1.226 191 C CA -0.533 58.317 59.018 -0.279 0.000 1.450 191 C CB -1.776 25.692 27.740 -0.454 0.000 2.123 191 C HN 0.554 nan 8.230 nan 0.000 0.454 192 I N 4.984 125.426 120.570 -0.213 0.000 2.377 192 I HA 0.581 4.756 4.170 0.008 0.000 0.293 192 I C 0.575 176.523 176.117 -0.281 0.000 0.987 192 I CA 0.347 61.456 61.300 -0.318 0.000 1.185 192 I CB 1.968 39.825 38.000 -0.237 0.000 1.341 192 I HN 0.617 nan 8.210 nan 0.000 0.455 193 T N 4.983 119.271 114.554 -0.443 0.000 2.893 193 T HA 0.546 4.901 4.350 0.008 0.000 0.293 193 T C -0.234 174.313 174.700 -0.256 0.000 1.027 193 T CA -0.244 61.758 62.100 -0.163 0.000 0.988 193 T CB 0.542 69.426 68.868 0.027 0.000 1.043 193 T HN 0.306 nan 8.240 nan 0.000 0.461 194 F N 2.740 122.772 119.950 0.137 0.000 2.639 194 F HA 0.603 5.135 4.527 0.008 0.000 0.302 194 F C 1.408 177.305 175.800 0.161 0.000 1.097 194 F CA 0.156 58.234 58.000 0.129 0.000 1.294 194 F CB 0.864 39.914 39.000 0.082 0.000 1.027 194 F HN 0.942 nan 8.300 nan 0.000 0.550 195 G N 0.041 109.063 108.800 0.371 0.000 2.369 195 G HA2 0.070 4.035 3.960 0.008 0.000 0.307 195 G HA3 0.070 4.035 3.960 0.008 0.000 0.307 195 G C -1.329 173.632 174.900 0.101 0.000 1.327 195 G CA -1.366 43.868 45.100 0.223 0.000 0.963 195 G HN -0.057 nan 8.290 nan 0.000 0.590 196 K N 0.215 120.445 120.400 -0.285 0.000 2.202 196 K HA 0.335 4.659 4.320 0.008 0.000 0.264 196 K C 0.652 177.174 176.600 -0.129 0.000 1.010 196 K CA -0.464 55.559 56.287 -0.441 0.000 0.940 196 K CB 0.988 33.069 32.500 -0.699 0.000 0.983 196 K HN 0.576 nan 8.250 nan 0.000 0.475 197 K N 0.815 121.176 120.400 -0.065 0.000 2.472 197 K HA -0.053 4.272 4.320 0.008 0.000 0.280 197 K C 0.500 177.080 176.600 -0.034 0.000 1.028 197 K CA 0.977 57.263 56.287 -0.001 0.000 1.045 197 K CB -0.018 32.498 32.500 0.025 0.000 0.902 197 K HN 0.773 nan 8.250 nan 0.000 0.478 198 G N 2.574 111.367 108.800 -0.013 0.000 2.179 198 G HA2 -0.240 3.725 3.960 0.008 0.000 0.257 198 G HA3 -0.240 3.725 3.960 0.008 0.000 0.257 198 G C 0.239 175.118 174.900 -0.036 0.000 1.010 198 G CA 0.168 45.257 45.100 -0.019 0.000 0.736 198 G HN 0.952 nan 8.290 nan 0.000 0.513 199 G N -0.513 108.259 108.800 -0.048 0.000 2.597 199 G HA2 0.847 4.812 3.960 0.008 0.000 0.317 199 G HA3 0.847 4.812 3.960 0.008 0.000 0.317 199 G C -1.397 173.486 174.900 -0.029 0.000 1.230 199 G CA -0.427 44.635 45.100 -0.062 0.000 0.996 199 G HN 0.348 nan 8.290 nan 0.000 0.490 200 P HA 0.238 nan 4.420 nan 0.000 0.277 200 P C -0.528 176.787 177.300 0.024 0.000 1.271 200 P CA -0.710 62.389 63.100 -0.000 0.000 0.795 200 P CB 0.870 32.567 31.700 -0.005 0.000 1.101 201 N N -0.457 118.269 118.700 0.042 0.000 2.340 201 N HA 0.134 4.879 4.740 0.008 0.000 0.236 201 N C 0.158 175.714 175.510 0.076 0.000 1.296 201 N CA 0.019 53.116 53.050 0.078 0.000 0.896 201 N CB -0.020 38.510 38.487 0.072 0.000 1.127 201 N HN 0.335 nan 8.380 nan 0.000 0.442 202 L N 1.091 122.382 121.223 0.113 0.000 2.360 202 L HA 0.340 4.685 4.340 0.008 0.000 0.271 202 L C 0.737 177.654 176.870 0.079 0.000 1.057 202 L CA -0.561 54.343 54.840 0.106 0.000 0.803 202 L CB 0.816 42.977 42.059 0.169 0.000 1.207 202 L HN 0.150 nan 8.230 nan 0.000 0.445 203 K N 2.396 122.830 120.400 0.057 0.000 2.419 203 K HA 0.144 4.469 4.320 0.008 0.000 0.244 203 K C 0.860 177.480 176.600 0.034 0.000 1.045 203 K CA -0.161 56.148 56.287 0.037 0.000 1.004 203 K CB 1.576 34.090 32.500 0.023 0.000 1.376 203 K HN 0.582 nan 8.250 nan 0.000 0.460 204 V N -1.069 118.870 119.914 0.042 0.000 2.453 204 V HA -0.246 3.879 4.120 0.008 0.000 0.252 204 V C 1.136 177.224 176.094 -0.010 0.000 1.068 204 V CA 1.596 63.912 62.300 0.027 0.000 1.070 204 V CB -0.219 31.636 31.823 0.054 0.000 0.664 204 V HN 0.401 nan 8.190 nan 0.000 0.461 205 D N 0.494 120.894 120.400 -0.000 0.000 2.350 205 D HA -0.082 4.563 4.640 0.008 0.000 0.216 205 D C 1.594 177.884 176.300 -0.016 0.000 0.968 205 D CA 1.288 55.284 54.000 -0.008 0.000 0.894 205 D CB -0.254 40.547 40.800 0.001 0.000 0.909 205 D HN 0.553 nan 8.370 nan 0.000 0.520 206 D N -0.189 120.203 120.400 -0.014 0.000 2.348 206 D HA 0.049 4.694 4.640 0.008 0.000 0.211 206 D C 0.808 177.088 176.300 -0.032 0.000 0.998 206 D CA 0.026 54.017 54.000 -0.015 0.000 0.873 206 D CB 0.452 41.251 40.800 -0.002 0.000 0.925 206 D HN 0.227 nan 8.370 nan 0.000 0.524 207 L N 0.867 122.051 121.223 -0.066 0.000 2.439 207 L HA 0.126 4.471 4.340 0.008 0.000 0.269 207 L C 0.886 177.680 176.870 -0.127 0.000 1.179 207 L CA -0.074 54.691 54.840 -0.125 0.000 0.828 207 L CB 0.474 42.357 42.059 -0.293 0.000 1.106 207 L HN -0.166 nan 8.230 nan 0.000 0.467 208 N N 2.140 120.764 118.700 -0.126 0.000 2.801 208 N HA 0.208 4.953 4.740 0.008 0.000 0.235 208 N C 0.993 176.394 175.510 -0.182 0.000 1.069 208 N CA -0.361 52.623 53.050 -0.108 0.000 0.946 208 N CB 0.543 38.989 38.487 -0.069 0.000 1.212 208 N HN 0.649 nan 8.380 nan 0.000 0.509 209 L N 2.973 124.084 121.223 -0.187 0.000 2.012 209 L HA -0.084 4.261 4.340 0.008 0.000 0.210 209 L C -0.711 175.906 176.870 -0.422 0.000 1.073 209 L CA 1.481 56.177 54.840 -0.241 0.000 0.748 209 L CB -1.430 40.649 42.059 0.033 0.000 0.891 209 L HN 0.471 nan 8.230 nan 0.000 0.431 210 P HA -0.174 nan 4.420 nan 0.000 0.221 210 P C 1.424 178.502 177.300 -0.369 0.000 1.145 210 P CA 1.217 64.122 63.100 -0.325 0.000 0.795 210 P CB 0.098 31.780 31.700 -0.030 0.000 0.775 211 E N -0.801 119.238 120.200 -0.267 0.000 2.045 211 E HA -0.036 4.319 4.350 0.008 0.000 0.190 211 E C 1.785 178.263 176.600 -0.203 0.000 0.968 211 E CA 0.674 56.965 56.400 -0.182 0.000 0.813 211 E CB -0.552 29.089 29.700 -0.099 0.000 0.780 211 E HN 0.088 nan 8.360 nan 0.000 0.455 212 I N 0.858 121.304 120.570 -0.206 0.000 2.406 212 I HA 0.012 4.187 4.170 0.008 0.000 0.249 212 I C 2.070 178.111 176.117 -0.127 0.000 1.122 212 I CA 1.441 62.685 61.300 -0.094 0.000 1.431 212 I CB -0.562 37.418 38.000 -0.034 0.000 1.087 212 I HN 0.128 nan 8.210 nan 0.000 0.424 213 G N 1.455 109.957 108.800 -0.496 0.000 2.553 213 G HA2 -0.237 3.728 3.960 0.008 0.000 0.218 213 G HA3 -0.237 3.728 3.960 0.008 0.000 0.218 213 G C -0.423 174.042 174.900 -0.726 0.000 1.195 213 G CA 1.162 45.751 45.100 -0.852 0.000 0.779 213 G HN 0.317 nan 8.290 nan 0.000 0.577 214 P HA -0.034 nan 4.420 nan 0.000 0.219 214 P C 1.629 178.992 177.300 0.104 0.000 1.146 214 P CA 1.329 64.385 63.100 -0.073 0.000 0.808 214 P CB -0.006 31.681 31.700 -0.023 0.000 0.779 215 K N -2.159 118.259 120.400 0.029 0.000 2.217 215 K HA -0.045 4.280 4.320 0.008 0.000 0.202 215 K C 1.690 178.341 176.600 0.086 0.000 1.051 215 K CA 1.096 57.408 56.287 0.042 0.000 0.952 215 K CB -0.379 32.099 32.500 -0.036 0.000 0.736 215 K HN 0.171 nan 8.250 nan 0.000 0.453 216 F N 1.245 121.202 119.950 0.012 0.000 2.179 216 F HA -0.032 4.500 4.527 0.008 0.000 0.292 216 F C 2.519 178.365 175.800 0.077 0.000 1.089 216 F CA 0.865 58.891 58.000 0.042 0.000 1.295 216 F CB -0.198 38.732 39.000 -0.116 0.000 1.041 216 F HN 0.043 nan 8.300 nan 0.000 0.487 217 E N -0.272 120.063 120.200 0.224 0.000 2.086 217 E HA -0.255 4.100 4.350 0.008 0.000 0.200 217 E C 1.207 177.748 176.600 -0.097 0.000 1.012 217 E CA 1.692 58.105 56.400 0.021 0.000 0.812 217 E CB -0.166 29.548 29.700 0.024 0.000 0.743 217 E HN 0.452 nan 8.360 nan 0.000 0.453 218 H N -1.194 117.998 119.070 0.203 0.000 2.505 218 H HA 0.079 4.640 4.556 0.008 0.000 0.289 218 H C -0.287 175.138 175.328 0.161 0.000 1.052 218 H CA -0.058 56.084 56.048 0.156 0.000 1.156 218 H CB -0.444 29.375 29.762 0.095 0.000 1.507 218 H HN 0.260 nan 8.280 nan 0.000 0.548 219 H N 2.130 121.334 119.070 0.225 0.000 2.948 219 H HA -0.059 4.502 4.556 0.008 0.000 0.351 219 H C 1.583 176.963 175.328 0.087 0.000 1.079 219 H CA 0.467 56.599 56.048 0.140 0.000 1.407 219 H CB 1.031 30.891 29.762 0.162 0.000 1.373 219 H HN 0.448 nan 8.280 nan 0.000 0.605 220 E N 3.718 123.856 120.200 -0.104 0.000 2.265 220 E HA -0.182 4.173 4.350 0.008 0.000 0.196 220 E C 0.917 177.546 176.600 0.048 0.000 0.996 220 E CA 0.831 57.219 56.400 -0.020 0.000 0.832 220 E CB 0.010 29.640 29.700 -0.117 0.000 0.756 220 E HN 0.591 nan 8.360 nan 0.000 0.491 221 M N 0.325 120.018 119.600 0.155 0.000 2.618 221 M HA 0.150 4.635 4.480 0.008 0.000 0.240 221 M C -0.331 175.587 176.300 -0.636 0.000 1.123 221 M CA 0.473 55.586 55.300 -0.311 0.000 1.060 221 M CB -0.291 31.953 32.600 -0.594 0.000 1.535 221 M HN 0.024 nan 8.290 nan 0.000 0.507 222 F N 0.092 120.102 119.950 0.100 0.000 2.564 222 F HA 0.363 4.895 4.527 0.008 0.000 0.368 222 F C -1.705 174.121 175.800 0.043 0.000 1.127 222 F CA -2.507 55.522 58.000 0.047 0.000 1.170 222 F CB 0.466 39.487 39.000 0.035 0.000 1.397 222 F HN -0.042 nan 8.300 nan 0.000 0.493 223 P HA -0.185 nan 4.420 nan 0.000 0.217 223 P C 1.013 178.370 177.300 0.095 0.000 1.148 223 P CA 1.380 64.536 63.100 0.094 0.000 0.828 223 P CB 0.389 32.124 31.700 0.058 0.000 0.783 224 A N -2.078 120.804 122.820 0.103 0.000 2.574 224 A HA 0.289 4.614 4.320 0.008 0.000 0.283 224 A C 0.249 177.861 177.584 0.048 0.000 1.270 224 A CA -0.284 51.789 52.037 0.061 0.000 0.945 224 A CB -0.448 18.573 19.000 0.035 0.000 1.127 224 A HN -0.051 nan 8.150 nan 0.000 0.522 225 R N -2.305 118.252 120.500 0.094 0.000 3.917 225 R HA -0.114 4.231 4.340 0.008 0.000 0.464 225 R C -0.235 176.031 176.300 -0.057 0.000 0.241 225 R CA 0.932 57.056 56.100 0.039 0.000 1.459 225 R CB -1.370 28.901 30.300 -0.048 0.000 1.084 225 R HN 0.530 nan 8.270 nan 0.000 0.525 226 T N -0.589 113.847 114.554 -0.197 0.000 2.802 226 T HA 0.370 4.725 4.350 0.008 0.000 0.311 226 T C -1.478 173.019 174.700 -0.338 0.000 1.405 226 T CA -0.878 60.986 62.100 -0.392 0.000 1.016 226 T CB 1.363 69.689 68.868 -0.902 0.000 1.352 226 T HN 0.479 nan 8.240 nan 0.000 0.498 227 N N 1.501 119.952 118.700 -0.415 0.000 2.508 227 N HA 0.522 5.267 4.740 0.008 0.000 0.285 227 N C -0.942 174.388 175.510 -0.301 0.000 1.144 227 N CA -0.214 52.648 53.050 -0.313 0.000 0.978 227 N CB 1.671 39.925 38.487 -0.389 0.000 1.180 227 N HN 0.571 nan 8.380 nan 0.000 0.484 228 T N 1.274 115.697 114.554 -0.219 0.000 2.879 228 T HA 0.327 4.682 4.350 0.008 0.000 0.290 228 T C -0.712 173.724 174.700 -0.439 0.000 0.993 228 T CA -0.635 61.204 62.100 -0.434 0.000 0.975 228 T CB 1.349 69.857 68.868 -0.601 0.000 0.981 228 T HN 0.301 nan 8.240 nan 0.000 0.439 229 E N 1.859 121.739 120.200 -0.535 0.000 2.158 229 E HA 0.537 4.892 4.350 0.008 0.000 0.271 229 E C -1.105 175.095 176.600 -0.668 0.000 0.911 229 E CA -0.458 55.696 56.400 -0.410 0.000 0.767 229 E CB 1.023 30.571 29.700 -0.254 0.000 1.120 229 E HN 0.453 nan 8.360 nan 0.000 0.405 230 F N 2.003 121.812 119.950 -0.236 0.000 2.404 230 F HA 0.452 4.984 4.527 0.008 0.000 0.354 230 F C -0.174 175.510 175.800 -0.193 0.000 1.122 230 F CA -0.907 56.965 58.000 -0.213 0.000 1.080 230 F CB 0.965 39.883 39.000 -0.136 0.000 1.131 230 F HN 0.116 nan 8.300 nan 0.000 0.471 231 V N 2.516 122.334 119.914 -0.161 0.000 2.680 231 V HA 0.419 4.544 4.120 0.008 0.000 0.309 231 V C -0.621 175.503 176.094 0.049 0.000 1.052 231 V CA -1.014 61.191 62.300 -0.158 0.000 0.908 231 V CB 1.961 33.483 31.823 -0.502 0.000 1.001 231 V HN 0.732 nan 8.190 nan 0.000 0.431 232 E N 2.840 123.096 120.200 0.094 0.000 2.182 232 E HA 0.514 4.869 4.350 0.008 0.000 0.258 232 E C -1.468 175.201 176.600 0.115 0.000 0.879 232 E CA -0.519 55.952 56.400 0.119 0.000 0.754 232 E CB 1.964 31.700 29.700 0.060 0.000 1.162 232 E HN 0.511 nan 8.360 nan 0.000 0.419 233 V N 6.876 126.886 119.914 0.161 0.000 2.455 233 V HA 0.054 4.179 4.120 0.008 0.000 0.273 233 V C 1.190 177.304 176.094 0.033 0.000 1.045 233 V CA 0.161 62.527 62.300 0.110 0.000 0.976 233 V CB 0.952 32.836 31.823 0.102 0.000 0.993 233 V HN 0.839 nan 8.190 nan 0.000 0.475 234 L N 3.651 124.859 121.223 -0.025 0.000 2.357 234 L HA 0.218 4.563 4.340 0.008 0.000 0.211 234 L C 0.982 177.868 176.870 0.026 0.000 1.075 234 L CA 0.718 55.523 54.840 -0.059 0.000 0.830 234 L CB 0.314 42.206 42.059 -0.277 0.000 0.996 234 L HN 0.840 nan 8.230 nan 0.000 0.467 235 S N -2.054 113.688 115.700 0.070 0.000 2.636 235 S HA 0.320 4.795 4.470 0.008 0.000 0.268 235 S C 0.143 174.798 174.600 0.091 0.000 1.159 235 S CA -0.875 57.379 58.200 0.090 0.000 0.815 235 S CB 1.347 64.623 63.200 0.127 0.000 1.130 235 S HN 0.002 nan 8.310 nan 0.000 0.471 236 R N 0.644 121.187 120.500 0.072 0.000 2.357 236 R HA 0.065 4.409 4.340 0.008 0.000 0.202 236 R C 0.893 177.244 176.300 0.085 0.000 1.047 236 R CA 1.169 57.307 56.100 0.064 0.000 1.034 236 R CB -0.269 30.056 30.300 0.042 0.000 0.875 236 R HN 0.783 nan 8.270 nan 0.000 0.473 237 S N -1.625 114.140 115.700 0.109 0.000 2.937 237 S HA 0.095 4.570 4.470 0.008 0.000 0.252 237 S C -0.479 174.225 174.600 0.172 0.000 1.022 237 S CA -0.666 57.600 58.200 0.112 0.000 1.079 237 S CB 0.319 63.562 63.200 0.072 0.000 1.035 237 S HN 0.208 nan 8.310 nan 0.000 0.594 238 H N 0.809 119.914 119.070 0.059 0.000 3.181 238 H HA 0.639 5.200 4.556 0.008 0.000 0.331 238 H C -1.591 173.780 175.328 0.073 0.000 0.988 238 H CA -0.853 55.230 56.048 0.059 0.000 1.449 238 H CB 0.603 30.395 29.762 0.049 0.000 1.749 238 H HN 0.314 nan 8.280 nan 0.000 0.501 239 L N 3.959 125.280 121.223 0.162 0.000 2.362 239 L HA 0.528 4.873 4.340 0.008 0.000 0.271 239 L C -0.135 176.734 176.870 -0.002 0.000 1.002 239 L CA -0.935 53.940 54.840 0.058 0.000 0.818 239 L CB 2.321 44.454 42.059 0.123 0.000 1.298 239 L HN 0.400 nan 8.230 nan 0.000 0.420 240 K N 3.366 123.746 120.400 -0.033 0.000 2.270 240 K HA 0.782 5.107 4.320 0.008 0.000 0.255 240 K C -1.091 175.516 176.600 0.011 0.000 0.936 240 K CA -0.625 55.648 56.287 -0.022 0.000 0.809 240 K CB 1.785 34.252 32.500 -0.055 0.000 1.131 240 K HN 0.624 nan 8.250 nan 0.000 0.427 241 M N 0.953 120.566 119.600 0.021 0.000 2.622 241 M HA 0.578 5.063 4.480 0.008 0.000 0.276 241 M C -1.478 174.850 176.300 0.047 0.000 1.265 241 M CA -0.666 54.649 55.300 0.024 0.000 0.850 241 M CB 2.078 34.675 32.600 -0.006 0.000 1.720 241 M HN 0.392 nan 8.290 nan 0.000 0.465 242 R N 0.443 120.996 120.500 0.087 0.000 2.795 242 R HA 0.916 5.261 4.340 0.008 0.000 0.275 242 R C -1.834 174.571 176.300 0.175 0.000 0.981 242 R CA -1.140 55.024 56.100 0.108 0.000 0.917 242 R CB 2.828 33.180 30.300 0.087 0.000 1.202 242 R HN 0.758 nan 8.270 nan 0.000 0.469 243 V N 2.251 122.255 119.914 0.151 0.000 2.876 243 V HA 0.561 4.686 4.120 0.008 0.000 0.312 243 V C -1.609 174.610 176.094 0.209 0.000 1.085 243 V CA -0.682 61.709 62.300 0.152 0.000 0.945 243 V CB 2.435 34.282 31.823 0.040 0.000 1.017 243 V HN 0.807 nan 8.190 nan 0.000 0.428 244 W N 6.440 127.773 121.300 0.055 0.000 2.336 244 W HA 0.539 5.204 4.660 0.009 0.000 0.315 244 W C -0.544 175.951 176.519 -0.041 0.000 1.016 244 W CA -0.511 56.850 57.345 0.027 0.000 1.318 244 W CB 1.528 31.036 29.460 0.079 0.000 1.247 244 W HN 0.715 nan 8.180 nan 0.000 0.414 245 E N 3.797 123.715 120.200 -0.471 0.000 2.301 245 E HA 0.149 4.504 4.350 0.008 0.000 0.275 245 E C 0.092 176.460 176.600 -0.386 0.000 1.030 245 E CA -0.687 55.511 56.400 -0.337 0.000 0.852 245 E CB 1.778 31.326 29.700 -0.254 0.000 1.060 245 E HN 0.331 nan 8.360 nan 0.000 0.401 246 R N 1.115 121.475 120.500 -0.234 0.000 2.538 246 R HA 0.011 4.356 4.340 0.008 0.000 0.282 246 R C 0.834 177.037 176.300 -0.162 0.000 1.009 246 R CA 1.137 57.127 56.100 -0.183 0.000 1.063 246 R CB -0.083 30.117 30.300 -0.166 0.000 0.945 246 R HN 0.829 nan 8.270 nan 0.000 0.414 247 G N 2.372 111.099 108.800 -0.122 0.000 2.200 247 G HA2 -0.379 3.586 3.960 0.008 0.000 0.268 247 G HA3 -0.379 3.586 3.960 0.008 0.000 0.268 247 G C 0.447 175.276 174.900 -0.117 0.000 0.986 247 G CA 0.697 45.751 45.100 -0.076 0.000 0.677 247 G HN 0.867 nan 8.290 nan 0.000 0.532 248 A N -1.783 120.898 122.820 -0.231 0.000 2.425 248 A HA 0.695 5.020 4.320 0.008 0.000 0.201 248 A C 2.110 179.439 177.584 -0.424 0.000 1.431 248 A CA 1.579 53.471 52.037 -0.242 0.000 1.066 248 A CB 0.131 19.028 19.000 -0.172 0.000 1.318 248 A HN 2.487 nan 8.150 nan 0.000 0.534 249 G N -0.122 108.203 108.800 -0.791 0.000 2.542 249 G HA2 0.262 4.227 3.960 0.008 0.000 0.235 249 G HA3 0.262 4.227 3.960 0.008 0.000 0.235 249 G C 0.434 174.691 174.900 -1.071 0.000 1.286 249 G CA -0.184 44.037 45.100 -1.464 0.000 0.904 249 G HN 1.785 nan 8.290 nan 0.000 0.577 250 A N 1.153 123.569 122.820 -0.674 0.000 2.805 250 A HA 0.665 4.990 4.320 0.008 0.000 0.301 250 A C 1.074 178.587 177.584 -0.118 0.000 1.557 250 A CA 1.315 53.271 52.037 -0.135 0.000 1.254 250 A CB -1.056 18.048 19.000 0.173 0.000 1.114 250 A HN 2.135 nan 8.150 nan 0.000 0.553 251 T N -0.515 113.959 114.554 -0.134 0.000 2.847 251 T HA 0.458 4.813 4.350 0.008 0.000 0.279 251 T C 1.065 175.737 174.700 -0.046 0.000 0.984 251 T CA -0.670 61.369 62.100 -0.101 0.000 0.988 251 T CB 0.631 69.435 68.868 -0.106 0.000 1.040 251 T HN 0.294 nan 8.240 nan 0.000 0.528 252 L N 0.472 121.670 121.223 -0.043 0.000 2.478 252 L HA 0.386 4.731 4.340 0.008 0.000 0.223 252 L C 1.173 178.049 176.870 0.009 0.000 1.140 252 L CA 0.429 55.259 54.840 -0.016 0.000 0.842 252 L CB -0.521 41.521 42.059 -0.027 0.000 0.953 252 L HN 0.969 nan 8.230 nan 0.000 0.452 253 A N -1.527 121.301 122.820 0.013 0.000 2.590 253 A HA 0.507 4.832 4.320 0.008 0.000 0.294 253 A C -1.815 175.795 177.584 0.044 0.000 1.046 253 A CA -0.638 51.421 52.037 0.036 0.000 0.684 253 A CB 1.270 20.306 19.000 0.060 0.000 1.279 253 A HN -0.060 nan 8.150 nan 0.000 0.415 254 C N 1.081 120.405 119.300 0.039 0.000 2.599 254 C HA 0.647 5.112 4.460 0.008 0.000 0.354 254 C C 1.420 176.419 174.990 0.015 0.000 1.092 254 C CA 0.406 59.450 59.018 0.043 0.000 1.280 254 C CB 0.514 28.275 27.740 0.035 0.000 1.829 254 C HN 1.704 nan 8.230 nan 0.000 0.454 255 G N 2.976 111.788 108.800 0.019 0.000 2.394 255 G HA2 -0.097 3.868 3.960 0.008 0.000 0.215 255 G HA3 -0.097 3.868 3.960 0.008 0.000 0.215 255 G C 1.529 176.383 174.900 -0.077 0.000 1.165 255 G CA 1.750 46.840 45.100 -0.017 0.000 0.784 255 G HN 0.992 nan 8.290 nan 0.000 0.535 256 T N -0.909 113.598 114.554 -0.077 0.000 2.833 256 T HA 0.055 4.410 4.350 0.008 0.000 0.269 256 T C 2.418 176.854 174.700 -0.440 0.000 1.054 256 T CA 1.576 63.572 62.100 -0.173 0.000 1.135 256 T CB -0.525 68.344 68.868 0.002 0.000 0.869 256 T HN 0.225 nan 8.240 nan 0.000 0.466 257 G N 1.294 109.935 108.800 -0.266 0.000 2.402 257 G HA2 0.100 4.065 3.960 0.008 0.000 0.216 257 G HA3 0.100 4.065 3.960 0.008 0.000 0.216 257 G C 1.914 176.658 174.900 -0.260 0.000 1.162 257 G CA 0.702 45.610 45.100 -0.321 0.000 0.777 257 G HN 0.717 nan 8.290 nan 0.000 0.539 258 A N -0.069 122.660 122.820 -0.151 0.000 1.933 258 A HA -0.054 4.271 4.320 0.008 0.000 0.218 258 A C 2.569 180.077 177.584 -0.126 0.000 1.175 258 A CA 1.752 53.731 52.037 -0.097 0.000 0.628 258 A CB -0.926 18.051 19.000 -0.038 0.000 0.814 258 A HN 0.418 nan 8.150 nan 0.000 0.444 259 C N -1.124 118.069 119.300 -0.179 0.000 2.453 259 C HA 0.082 4.547 4.460 0.008 0.000 0.277 259 C C 3.330 178.154 174.990 -0.276 0.000 1.262 259 C CA 0.781 59.680 59.018 -0.199 0.000 1.718 259 C CB -1.292 26.315 27.740 -0.223 0.000 2.031 259 C HN 0.708 nan 8.230 nan 0.000 0.480 260 A N 1.309 123.899 122.820 -0.383 0.000 1.933 260 A HA -0.087 4.238 4.320 0.008 0.000 0.218 260 A C 1.993 179.431 177.584 -0.244 0.000 1.175 260 A CA 1.980 53.785 52.037 -0.386 0.000 0.628 260 A CB -0.610 18.039 19.000 -0.586 0.000 0.814 260 A HN 0.683 nan 8.150 nan 0.000 0.444 261 L N -2.249 118.854 121.223 -0.199 0.000 2.217 261 L HA 0.057 4.402 4.340 0.008 0.000 0.211 261 L C 1.941 178.816 176.870 0.009 0.000 1.107 261 L CA 1.333 56.107 54.840 -0.109 0.000 0.783 261 L CB -1.050 40.923 42.059 -0.144 0.000 0.919 261 L HN -0.002 nan 8.230 nan 0.000 0.442 262 V N -0.428 119.476 119.914 -0.016 0.000 2.453 262 V HA -0.172 3.953 4.120 0.008 0.000 0.247 262 V C 2.623 178.760 176.094 0.072 0.000 1.048 262 V CA 1.509 63.849 62.300 0.067 0.000 1.049 262 V CB -0.083 31.781 31.823 0.068 0.000 0.672 262 V HN 0.369 nan 8.190 nan 0.000 0.457 263 V N 0.421 120.262 119.914 -0.121 0.000 2.295 263 V HA -0.276 3.849 4.120 0.008 0.000 0.246 263 V C 2.715 178.793 176.094 -0.026 0.000 1.049 263 V CA 2.133 64.246 62.300 -0.312 0.000 1.024 263 V CB -1.077 30.315 31.823 -0.718 0.000 0.648 263 V HN 0.563 nan 8.190 nan 0.000 0.447 264 A N -0.073 122.755 122.820 0.013 0.000 1.902 264 A HA -0.135 4.190 4.320 0.008 0.000 0.217 264 A C 2.431 180.167 177.584 0.252 0.000 1.181 264 A CA 2.160 54.286 52.037 0.148 0.000 0.623 264 A CB -0.842 18.259 19.000 0.167 0.000 0.818 264 A HN 0.582 nan 8.150 nan 0.000 0.443 265 A N -0.635 122.375 122.820 0.316 0.000 1.902 265 A HA -0.005 4.320 4.320 0.008 0.000 0.217 265 A C 2.246 179.886 177.584 0.094 0.000 1.181 265 A CA 1.842 54.002 52.037 0.204 0.000 0.623 265 A CB -0.906 18.256 19.000 0.269 0.000 0.818 265 A HN 0.385 nan 8.150 nan 0.000 0.443 266 V N 0.117 120.143 119.914 0.187 0.000 2.307 266 V HA -0.245 3.880 4.120 0.008 0.000 0.245 266 V C 2.556 178.755 176.094 0.176 0.000 1.045 266 V CA 1.917 64.343 62.300 0.209 0.000 1.024 266 V CB -0.766 31.298 31.823 0.402 0.000 0.651 266 V HN 0.577 nan 8.190 nan 0.000 0.449 267 L N -0.288 121.068 121.223 0.222 0.000 2.079 267 L HA -0.193 4.151 4.340 0.008 0.000 0.210 267 L C 2.323 179.243 176.870 0.083 0.000 1.081 267 L CA 1.609 56.550 54.840 0.167 0.000 0.752 267 L CB -0.533 41.627 42.059 0.168 0.000 0.896 267 L HN 0.415 nan 8.230 nan 0.000 0.433 268 E N -0.324 119.900 120.200 0.040 0.000 2.489 268 E HA 0.032 4.387 4.350 0.008 0.000 0.193 268 E C 1.247 177.805 176.600 -0.070 0.000 1.057 268 E CA 0.439 56.817 56.400 -0.037 0.000 0.866 268 E CB 0.205 29.822 29.700 -0.138 0.000 0.916 268 E HN 0.547 nan 8.360 nan 0.000 0.500 269 G N 2.150 110.931 108.800 -0.032 0.000 2.160 269 G HA2 -0.356 3.609 3.960 0.008 0.000 0.251 269 G HA3 -0.356 3.609 3.960 0.008 0.000 0.251 269 G C 0.832 175.692 174.900 -0.066 0.000 1.008 269 G CA 0.593 45.673 45.100 -0.032 0.000 0.724 269 G HN 0.291 nan 8.290 nan 0.000 0.514 270 R N -0.325 120.103 120.500 -0.121 0.000 2.254 270 R HA 0.575 4.920 4.340 0.008 0.000 0.195 270 R C 1.130 177.397 176.300 -0.056 0.000 0.957 270 R CA 1.075 57.085 56.100 -0.151 0.000 1.024 270 R CB 0.450 30.528 30.300 -0.370 0.000 0.952 270 R HN 0.817 nan 8.270 nan 0.000 0.484 271 A N 0.403 123.220 122.820 -0.004 0.000 2.602 271 A HA 0.400 4.725 4.320 0.008 0.000 0.290 271 A C -1.535 176.089 177.584 0.066 0.000 1.114 271 A CA -0.993 51.072 52.037 0.047 0.000 0.683 271 A CB 1.275 20.327 19.000 0.087 0.000 1.281 271 A HN -0.084 nan 8.150 nan 0.000 0.416 272 D N -0.257 120.186 120.400 0.071 0.000 2.411 272 D HA 0.322 4.966 4.640 0.008 0.000 0.251 272 D C 0.905 177.268 176.300 0.105 0.000 1.201 272 D CA -0.306 53.734 54.000 0.067 0.000 0.996 272 D CB 0.620 41.451 40.800 0.052 0.000 1.101 272 D HN 0.528 nan 8.370 nan 0.000 0.504 273 R N -0.375 120.182 120.500 0.095 0.000 2.276 273 R HA -0.008 4.336 4.340 0.008 0.000 0.203 273 R C 0.539 176.933 176.300 0.157 0.000 1.017 273 R CA 0.623 56.813 56.100 0.150 0.000 1.010 273 R CB 0.177 30.517 30.300 0.066 0.000 0.900 273 R HN 0.142 nan 8.270 nan 0.000 0.469 274 K N 0.509 120.974 120.400 0.109 0.000 2.339 274 K HA 0.299 4.624 4.320 0.008 0.000 0.264 274 K C -1.537 175.119 176.600 0.093 0.000 0.986 274 K CA -0.383 55.963 56.287 0.098 0.000 0.866 274 K CB 1.209 33.748 32.500 0.065 0.000 1.103 274 K HN -0.020 nan 8.250 nan 0.000 0.441 275 C N 1.894 121.255 119.300 0.102 0.000 2.898 275 C HA 0.485 4.950 4.460 0.008 0.000 0.304 275 C C -0.540 174.505 174.990 0.092 0.000 1.237 275 C CA -0.667 58.414 59.018 0.104 0.000 1.529 275 C CB 2.321 30.136 27.740 0.126 0.000 2.021 275 C HN 0.757 nan 8.230 nan 0.000 0.474 276 T N 2.175 116.786 114.554 0.095 0.000 2.767 276 T HA 0.506 4.860 4.350 0.008 0.000 0.288 276 T C -0.409 174.394 174.700 0.172 0.000 0.963 276 T CA -0.152 61.996 62.100 0.079 0.000 1.019 276 T CB 0.819 69.665 68.868 -0.037 0.000 0.923 276 T HN 0.433 nan 8.240 nan 0.000 0.468 277 V N 4.239 124.232 119.914 0.132 0.000 2.384 277 V HA 0.320 4.445 4.120 0.008 0.000 0.287 277 V C -0.328 175.842 176.094 0.126 0.000 1.020 277 V CA -0.949 61.429 62.300 0.130 0.000 0.850 277 V CB 1.678 33.546 31.823 0.075 0.000 0.987 277 V HN 0.788 nan 8.190 nan 0.000 0.436 278 D N 5.018 125.502 120.400 0.140 0.000 2.317 278 D HA 0.565 5.210 4.640 0.008 0.000 0.234 278 D C -0.380 175.961 176.300 0.068 0.000 1.112 278 D CA -0.027 54.043 54.000 0.117 0.000 0.840 278 D CB 1.719 42.601 40.800 0.136 0.000 1.078 278 D HN 0.220 nan 8.370 nan 0.000 0.486 279 L N 3.745 125.004 121.223 0.061 0.000 2.332 279 L HA 0.397 4.742 4.340 0.008 0.000 0.269 279 L C -1.327 175.568 176.870 0.042 0.000 1.016 279 L CA -1.735 53.132 54.840 0.045 0.000 0.809 279 L CB 0.887 42.972 42.059 0.043 0.000 1.280 279 L HN 0.110 nan 8.230 nan 0.000 0.447 280 P HA -0.173 nan 4.420 nan 0.000 0.216 280 P C 1.246 178.561 177.300 0.025 0.000 1.157 280 P CA 1.575 64.691 63.100 0.026 0.000 0.880 280 P CB 0.177 31.888 31.700 0.018 0.000 0.791 281 G N -2.275 106.541 108.800 0.028 0.000 2.744 281 G HA2 0.372 4.337 3.960 0.008 0.000 0.211 281 G HA3 0.372 4.337 3.960 0.008 0.000 0.211 281 G C 0.616 175.546 174.900 0.051 0.000 1.143 281 G CA 0.586 45.704 45.100 0.031 0.000 0.788 281 G HN 0.643 nan 8.290 nan 0.000 0.534 282 G N -0.765 108.068 108.800 0.055 0.000 2.369 282 G HA2 0.343 4.308 3.960 0.008 0.000 0.293 282 G HA3 0.343 4.308 3.960 0.008 0.000 0.293 282 G C -3.472 171.469 174.900 0.068 0.000 1.301 282 G CA -0.487 44.651 45.100 0.063 0.000 0.913 282 G HN 0.105 nan 8.290 nan 0.000 0.540 283 P HA 0.709 nan 4.420 nan 0.000 0.290 283 P C -0.833 176.505 177.300 0.063 0.000 1.283 283 P CA -0.556 62.587 63.100 0.071 0.000 0.869 283 P CB 2.042 33.782 31.700 0.066 0.000 1.100 284 L N 1.619 122.879 121.223 0.063 0.000 2.381 284 L HA 0.429 4.774 4.340 0.008 0.000 0.268 284 L C 0.287 177.192 176.870 0.058 0.000 0.997 284 L CA -0.860 54.013 54.840 0.056 0.000 0.818 284 L CB 2.322 44.410 42.059 0.049 0.000 1.310 284 L HN 0.227 nan 8.230 nan 0.000 0.416 285 E N 3.842 124.076 120.200 0.057 0.000 2.146 285 E HA 0.473 4.828 4.350 0.008 0.000 0.282 285 E C -0.806 175.840 176.600 0.077 0.000 0.989 285 E CA -0.431 56.006 56.400 0.061 0.000 0.799 285 E CB 2.048 31.780 29.700 0.053 0.000 1.088 285 E HN 0.245 nan 8.360 nan 0.000 0.397 286 I N 1.753 122.375 120.570 0.086 0.000 2.569 286 I HA 0.356 4.531 4.170 0.008 0.000 0.296 286 I C 0.072 176.272 176.117 0.138 0.000 1.028 286 I CA -0.652 60.709 61.300 0.101 0.000 1.082 286 I CB 1.871 39.915 38.000 0.073 0.000 1.264 286 I HN 0.482 nan 8.210 nan 0.000 0.429 287 E N 5.335 125.651 120.200 0.193 0.000 2.281 287 E HA 0.186 4.540 4.350 0.008 0.000 0.266 287 E C -1.968 174.846 176.600 0.357 0.000 0.893 287 E CA -0.583 55.961 56.400 0.239 0.000 0.798 287 E CB 1.720 31.543 29.700 0.204 0.000 1.245 287 E HN 0.516 nan 8.360 nan 0.000 0.410 288 W N 6.852 128.218 121.300 0.109 0.000 2.292 288 W HA 0.348 5.013 4.660 0.008 0.000 0.352 288 W C -0.653 175.938 176.519 0.120 0.000 0.962 288 W CA -1.320 56.084 57.345 0.099 0.000 1.496 288 W CB 0.322 29.813 29.460 0.053 0.000 1.381 288 W HN 0.412 nan 8.180 nan 0.000 0.363 289 K N 3.863 124.464 120.400 0.335 0.000 2.412 289 K HA -0.113 4.212 4.320 0.008 0.000 0.284 289 K C 1.377 177.949 176.600 -0.047 0.000 1.046 289 K CA 0.243 56.620 56.287 0.150 0.000 0.999 289 K CB 0.881 33.544 32.500 0.273 0.000 0.941 289 K HN 0.632 nan 8.250 nan 0.000 0.474 290 Q N 3.192 122.901 119.800 -0.153 0.000 2.230 290 Q HA -0.208 4.137 4.340 0.008 0.000 0.202 290 Q C 1.567 177.509 176.000 -0.097 0.000 0.963 290 Q CA 1.385 57.052 55.803 -0.227 0.000 0.866 290 Q CB 0.205 28.819 28.738 -0.207 0.000 0.931 290 Q HN 0.710 nan 8.270 nan 0.000 0.452 291 E N 0.504 120.682 120.200 -0.038 0.000 2.049 291 E HA -0.230 4.125 4.350 0.008 0.000 0.198 291 E C 0.604 177.222 176.600 0.030 0.000 1.007 291 E CA 1.794 58.190 56.400 -0.007 0.000 0.809 291 E CB 0.093 29.791 29.700 -0.003 0.000 0.749 291 E HN 0.633 nan 8.360 nan 0.000 0.450 292 D N -2.061 118.394 120.400 0.092 0.000 2.500 292 D HA 0.003 4.648 4.640 0.008 0.000 0.217 292 D C 0.393 176.864 176.300 0.284 0.000 1.159 292 D CA 0.122 54.218 54.000 0.161 0.000 0.828 292 D CB -0.468 40.408 40.800 0.127 0.000 1.039 292 D HN 0.388 nan 8.370 nan 0.000 0.512 293 N N -0.599 118.230 118.700 0.215 0.000 2.936 293 N HA -0.232 4.513 4.740 0.008 0.000 0.236 293 N C -0.876 174.902 175.510 0.447 0.000 0.930 293 N CA 0.383 53.608 53.050 0.292 0.000 0.966 293 N CB -1.103 37.532 38.487 0.247 0.000 1.090 293 N HN 0.308 nan 8.380 nan 0.000 0.592 294 H N 0.526 119.745 119.070 0.248 0.000 2.547 294 H HA 0.521 5.082 4.556 0.008 0.000 0.362 294 H C 0.298 175.684 175.328 0.096 0.000 1.181 294 H CA 0.560 56.658 56.048 0.082 0.000 1.376 294 H CB 0.756 30.473 29.762 -0.075 0.000 1.488 294 H HN 0.120 nan 8.280 nan 0.000 0.583 295 I N 2.640 123.155 120.570 -0.092 0.000 2.404 295 I HA 0.205 4.380 4.170 0.008 0.000 0.293 295 I C -0.891 175.028 176.117 -0.330 0.000 0.992 295 I CA -0.608 60.653 61.300 -0.065 0.000 1.149 295 I CB 0.914 38.826 38.000 -0.146 0.000 1.315 295 I HN 0.423 nan 8.210 nan 0.000 0.446 296 Y N 6.116 126.480 120.300 0.107 0.000 2.352 296 Y HA 0.574 5.129 4.550 0.008 0.000 0.339 296 Y C 0.046 175.976 175.900 0.049 0.000 0.992 296 Y CA -0.720 57.425 58.100 0.074 0.000 1.100 296 Y CB 1.848 40.353 38.460 0.074 0.000 1.192 296 Y HN 0.427 nan 8.280 nan 0.000 0.458 297 M N 3.433 123.107 119.600 0.124 0.000 2.253 297 M HA 0.544 5.029 4.480 0.008 0.000 0.314 297 M C -1.604 174.748 176.300 0.087 0.000 1.019 297 M CA -0.183 55.164 55.300 0.078 0.000 0.932 297 M CB 1.242 33.854 32.600 0.019 0.000 1.606 297 M HN 0.685 nan 8.290 nan 0.000 0.430 298 T N 3.556 118.159 114.554 0.081 0.000 2.824 298 T HA 0.866 5.221 4.350 0.008 0.000 0.282 298 T C -0.223 174.513 174.700 0.060 0.000 0.993 298 T CA -0.590 61.553 62.100 0.072 0.000 0.967 298 T CB 1.731 70.640 68.868 0.069 0.000 0.960 298 T HN 0.914 nan 8.240 nan 0.000 0.441 299 G N 3.082 111.917 108.800 0.058 0.000 2.548 299 G HA2 0.746 4.711 3.960 0.008 0.000 0.301 299 G HA3 0.746 4.711 3.960 0.008 0.000 0.301 299 G C -3.324 171.610 174.900 0.056 0.000 1.349 299 G CA -1.056 44.078 45.100 0.057 0.000 0.792 299 G HN 0.495 nan 8.290 nan 0.000 0.481 300 P HA 0.688 nan 4.420 nan 0.000 0.287 300 P C -0.952 176.367 177.300 0.032 0.000 1.296 300 P CA -0.421 62.708 63.100 0.047 0.000 0.811 300 P CB 2.261 33.991 31.700 0.050 0.000 1.211 301 A N 0.054 122.880 122.820 0.010 0.000 2.547 301 A HA 0.586 4.911 4.320 0.008 0.000 0.298 301 A C -1.305 176.282 177.584 0.005 0.000 1.062 301 A CA -0.450 51.585 52.037 -0.004 0.000 0.748 301 A CB 1.164 20.188 19.000 0.039 0.000 1.288 301 A HN 0.415 nan 8.150 nan 0.000 0.396 302 E N 0.630 120.775 120.200 -0.092 0.000 2.331 302 E HA 0.636 4.990 4.350 0.008 0.000 0.275 302 E C -0.288 176.262 176.600 -0.083 0.000 0.895 302 E CA -0.433 55.931 56.400 -0.060 0.000 0.753 302 E CB 2.299 31.898 29.700 -0.169 0.000 1.216 302 E HN 1.055 nan 8.360 nan 0.000 0.434 303 A N 1.504 124.187 122.820 -0.228 0.000 2.351 303 A HA 0.443 4.767 4.320 0.008 0.000 0.257 303 A C 0.695 178.107 177.584 -0.288 0.000 1.087 303 A CA -0.201 51.402 52.037 -0.725 0.000 0.798 303 A CB 0.536 19.157 19.000 -0.632 0.000 1.033 303 A HN 0.379 nan 8.150 nan 0.000 0.488 304 V N 0.171 119.922 119.914 -0.272 0.000 3.159 304 V HA 0.322 4.447 4.120 0.008 0.000 0.234 304 V C 0.001 176.137 176.094 0.070 0.000 1.313 304 V CA 1.335 63.627 62.300 -0.014 0.000 1.271 304 V CB -0.600 31.302 31.823 0.132 0.000 1.053 304 V HN 1.072 nan 8.190 nan 0.000 0.476 305 F N -0.642 119.206 119.950 -0.169 0.000 2.807 305 F HA 0.725 5.256 4.527 0.007 0.000 0.316 305 F C -1.552 174.113 175.800 -0.224 0.000 1.162 305 F CA -1.807 56.032 58.000 -0.269 0.000 0.910 305 F CB 1.123 40.000 39.000 -0.205 0.000 1.314 305 F HN 0.099 nan 8.300 nan 0.000 0.454 306 Y N -0.347 119.946 120.300 -0.012 0.000 2.581 306 Y HA 1.041 5.595 4.550 0.008 0.000 0.345 306 Y C -0.220 175.527 175.900 -0.256 0.000 1.036 306 Y CA -1.427 56.489 58.100 -0.306 0.000 1.042 306 Y CB 1.586 39.906 38.460 -0.233 0.000 1.289 306 Y HN 1.283 nan 8.280 nan 0.000 0.471 307 G N -0.252 108.274 108.800 -0.457 0.000 2.428 307 G HA2 0.519 4.484 3.960 0.008 0.000 0.305 307 G HA3 0.519 4.484 3.960 0.008 0.000 0.305 307 G C -1.916 172.826 174.900 -0.264 0.000 1.260 307 G CA -1.063 43.888 45.100 -0.248 0.000 0.853 307 G HN 0.725 nan 8.290 nan 0.000 0.480 308 S N -0.402 115.337 115.700 0.065 0.000 2.647 308 S HA 0.758 5.232 4.470 0.008 0.000 0.300 308 S C -0.038 174.698 174.600 0.228 0.000 1.129 308 S CA 0.015 58.300 58.200 0.141 0.000 1.029 308 S CB 1.380 64.655 63.200 0.125 0.000 1.007 308 S HN 1.462 nan 8.310 nan 0.000 0.484 309 A N 2.927 125.930 122.820 0.305 0.000 2.312 309 A HA 0.775 5.100 4.320 0.008 0.000 0.326 309 A C -0.598 177.032 177.584 0.077 0.000 1.172 309 A CA -0.618 51.544 52.037 0.207 0.000 0.821 309 A CB 0.190 19.287 19.000 0.162 0.000 1.166 309 A HN 0.636 nan 8.150 nan 0.000 0.493 310 L N 2.034 123.291 121.223 0.058 0.000 2.380 310 L HA 0.365 4.710 4.340 0.008 0.000 0.273 310 L C 0.351 177.233 176.870 0.020 0.000 1.138 310 L CA 0.820 55.676 54.840 0.028 0.000 0.832 310 L CB 0.094 42.169 42.059 0.026 0.000 1.124 310 L HN 0.618 nan 8.230 nan 0.000 0.454 311 L N 0.000 121.229 121.223 0.009 0.000 2.949 311 L HA 0.000 4.345 4.340 0.008 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.068 42.059 0.015 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502