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 3ekm_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 0.000 176.632 176.600 0.053 0.000 1.382 11 E CA 0.000 56.422 56.400 0.037 0.000 0.976 11 E CB 0.000 29.723 29.700 0.038 0.000 0.812 12 K N 2.637 123.070 120.400 0.055 0.000 2.156 12 K HA 0.344 4.671 4.320 0.010 0.000 0.254 12 K C -0.813 175.852 176.600 0.108 0.000 0.950 12 K CA -0.683 55.653 56.287 0.083 0.000 0.849 12 K CB 0.973 33.509 32.500 0.061 0.000 1.100 12 K HN 0.512 nan 8.250 nan 0.000 0.434 13 F N 1.779 121.728 119.950 -0.002 0.000 2.466 13 F HA 0.084 4.617 4.527 0.011 0.000 0.363 13 F C 0.154 175.957 175.800 0.005 0.000 1.109 13 F CA 0.343 58.339 58.000 -0.008 0.000 1.161 13 F CB 0.536 39.526 39.000 -0.017 0.000 1.117 13 F HN 0.246 nan 8.300 nan 0.000 0.539 14 S N 7.927 123.404 115.700 -0.372 0.000 2.652 14 S HA 0.393 4.869 4.470 0.010 0.000 0.252 14 S C -1.922 172.496 174.600 -0.303 0.000 1.219 14 S CA -1.169 56.887 58.200 -0.241 0.000 1.151 14 S CB 1.098 64.251 63.200 -0.079 0.000 1.080 14 S HN 0.478 nan 8.310 nan 0.000 0.481 15 P HA 0.033 nan 4.420 nan 0.000 0.218 15 P C 1.444 178.748 177.300 0.005 0.000 1.149 15 P CA 1.000 63.992 63.100 -0.180 0.000 0.817 15 P CB 0.185 31.805 31.700 -0.133 0.000 0.785 16 A N -0.497 122.310 122.820 -0.021 0.000 1.858 16 A HA -0.176 4.151 4.320 0.010 0.000 0.216 16 A C 2.362 179.944 177.584 -0.004 0.000 1.190 16 A CA 2.222 54.257 52.037 -0.004 0.000 0.617 16 A CB -1.515 17.479 19.000 -0.010 0.000 0.827 16 A HN 0.109 nan 8.150 nan 0.000 0.443 17 S N -0.896 114.801 115.700 -0.005 0.000 2.370 17 S HA -0.166 4.310 4.470 0.010 0.000 0.226 17 S C 1.674 176.284 174.600 0.017 0.000 1.033 17 S CA 1.571 59.769 58.200 -0.002 0.000 1.011 17 S CB -0.580 62.620 63.200 -0.000 0.000 0.852 17 S HN 0.622 nan 8.310 nan 0.000 0.457 18 F N 2.467 122.357 119.950 -0.100 0.000 2.069 18 F HA -0.123 4.410 4.527 0.010 0.000 0.298 18 F C 1.840 177.603 175.800 -0.061 0.000 1.113 18 F CA 1.392 59.339 58.000 -0.089 0.000 1.214 18 F CB -0.583 38.341 39.000 -0.127 0.000 0.978 18 F HN 0.094 nan 8.300 nan 0.000 0.474 19 L N -0.136 120.955 121.223 -0.220 0.000 2.093 19 L HA -0.204 4.142 4.340 0.010 0.000 0.208 19 L C 2.309 179.041 176.870 -0.231 0.000 1.085 19 L CA 1.337 55.994 54.840 -0.305 0.000 0.755 19 L CB -0.890 41.118 42.059 -0.085 0.000 0.904 19 L HN 0.165 nan 8.230 nan 0.000 0.435 20 D N 0.958 121.274 120.400 -0.139 0.000 2.092 20 D HA -0.197 4.449 4.640 0.010 0.000 0.193 20 D C 2.145 178.371 176.300 -0.124 0.000 0.994 20 D CA 2.027 55.967 54.000 -0.102 0.000 0.828 20 D CB 0.068 40.830 40.800 -0.063 0.000 0.963 20 D HN 0.249 nan 8.370 nan 0.000 0.450 21 K N 1.156 121.471 120.400 -0.140 0.000 2.664 21 K HA -0.094 4.232 4.320 0.010 0.000 0.193 21 K C 1.610 178.101 176.600 -0.181 0.000 1.028 21 K CA 0.909 57.119 56.287 -0.129 0.000 1.005 21 K CB -0.208 nan 32.500 nan 0.000 0.815 21 K HN 0.024 nan 8.250 nan 0.000 0.496 22 K N -0.728 119.532 120.400 -0.234 0.000 2.362 22 K HA 0.107 4.433 4.320 0.010 0.000 0.203 22 K C 0.961 177.477 176.600 -0.140 0.000 1.198 22 K CA 0.820 56.966 56.287 -0.235 0.000 0.908 22 K CB -0.047 32.221 32.500 -0.386 0.000 1.236 22 K HN 0.491 nan 8.250 nan 0.000 0.487 23 E N 2.695 122.821 120.200 -0.122 0.000 2.311 23 E HA 0.120 4.476 4.350 0.010 0.000 0.247 23 E C -0.415 176.154 176.600 -0.052 0.000 1.215 23 E CA 0.416 56.772 56.400 -0.073 0.000 0.957 23 E CB -0.892 nan 29.700 nan 0.000 1.020 23 E HN 0.083 nan 8.360 nan 0.000 0.461 24 T N 0.974 115.504 114.554 -0.040 0.000 2.925 24 T HA 0.808 5.164 4.350 0.010 0.000 0.285 24 T C 0.364 175.058 174.700 -0.011 0.000 1.021 24 T CA 0.114 62.199 62.100 -0.024 0.000 1.042 24 T CB 1.799 70.654 68.868 -0.021 0.000 1.037 24 T HN 0.820 nan 8.240 nan 0.000 0.481 25 G N 0.147 108.944 108.800 -0.005 0.000 2.704 25 G HA2 0.637 4.604 3.960 0.010 0.000 0.293 25 G HA3 0.637 4.604 3.960 0.010 0.000 0.293 25 G C -1.930 172.966 174.900 -0.008 0.000 1.421 25 G CA -0.474 44.627 45.100 0.001 0.000 0.870 25 G HN 0.704 nan 8.290 nan 0.000 0.492 26 V N 0.435 120.333 119.914 -0.027 0.000 2.841 26 V HA 0.673 4.799 4.120 0.010 0.000 0.310 26 V C -1.170 174.841 176.094 -0.140 0.000 1.090 26 V CA -0.775 61.471 62.300 -0.089 0.000 0.930 26 V CB 1.978 33.717 31.823 -0.141 0.000 1.014 26 V HN 0.815 nan 8.190 nan 0.000 0.425 27 L N 4.221 125.374 121.223 -0.117 0.000 2.349 27 L HA 0.632 4.978 4.340 0.010 0.000 0.278 27 L C -0.536 176.342 176.870 0.014 0.000 0.996 27 L CA 0.005 54.828 54.840 -0.028 0.000 0.825 27 L CB 1.346 43.449 42.059 0.073 0.000 1.243 27 L HN 0.641 nan 8.230 nan 0.000 0.412 28 H N 5.781 124.980 119.070 0.216 0.000 2.502 28 H HA 0.594 5.154 4.556 0.007 0.000 0.327 28 H C -0.767 174.697 175.328 0.228 0.000 1.099 28 H CA 0.154 56.295 56.048 0.156 0.000 1.323 28 H CB 1.091 30.892 29.762 0.064 0.000 1.450 28 H HN 0.639 nan 8.280 nan 0.000 0.502 29 F N -0.784 119.238 119.950 0.120 0.000 2.779 29 F HA 0.590 5.124 4.527 0.011 0.000 0.316 29 F C -1.863 173.909 175.800 -0.047 0.000 1.164 29 F CA -1.110 56.883 58.000 -0.011 0.000 0.924 29 F CB 0.656 39.602 39.000 -0.090 0.000 1.348 29 F HN 0.137 nan 8.300 nan 0.000 0.467 30 V N 1.481 121.346 119.914 -0.082 0.000 2.638 30 V HA 0.519 4.646 4.120 0.010 0.000 0.306 30 V C -0.830 175.154 176.094 -0.183 0.000 1.052 30 V CA -0.845 61.320 62.300 -0.225 0.000 0.885 30 V CB 1.721 33.447 31.823 -0.162 0.000 0.999 30 V HN 0.789 nan 8.190 nan 0.000 0.424 31 K N 3.223 123.336 120.400 -0.478 0.000 2.201 31 K HA 0.602 4.928 4.320 0.010 0.000 0.278 31 K C -1.605 174.773 176.600 -0.371 0.000 1.027 31 K CA 0.012 56.034 56.287 -0.442 0.000 0.909 31 K CB 0.582 32.464 32.500 -1.030 0.000 1.062 31 K HN 0.538 nan 8.250 nan 0.000 0.465 32 Y N 1.599 121.830 120.300 -0.115 0.000 2.634 32 Y HA 0.430 4.986 4.550 0.010 0.000 0.340 32 Y C -0.545 175.417 175.900 0.103 0.000 1.058 32 Y CA -0.535 57.541 58.100 -0.040 0.000 1.081 32 Y CB 1.903 40.321 38.460 -0.071 0.000 1.295 32 Y HN 0.809 nan 8.280 nan 0.000 0.487 33 H N -1.642 117.577 119.070 0.248 0.000 3.038 33 H HA 0.674 5.235 4.556 0.010 0.000 0.362 33 H C -1.230 174.215 175.328 0.195 0.000 1.167 33 H CA -1.372 54.784 56.048 0.180 0.000 1.197 33 H CB 1.426 31.227 29.762 0.065 0.000 1.840 33 H HN 0.808 nan 8.280 nan 0.000 0.540 34 G N 2.990 111.981 108.800 0.319 0.000 2.788 34 G HA2 0.502 4.468 3.960 0.010 0.000 0.327 34 G HA3 0.502 4.468 3.960 0.010 0.000 0.327 34 G C -0.065 175.001 174.900 0.277 0.000 1.249 34 G CA -0.893 44.339 45.100 0.220 0.000 1.063 34 G HN 0.955 nan 8.290 nan 0.000 0.497 35 L N 0.914 122.331 121.223 0.322 0.000 3.865 35 L HA -0.297 4.049 4.340 0.010 0.000 0.408 35 L C 1.757 178.723 176.870 0.159 0.000 1.209 35 L CA 0.805 55.780 54.840 0.225 0.000 0.940 35 L CB -1.171 40.968 42.059 0.133 0.000 1.971 35 L HN 1.334 nan 8.230 nan 0.000 0.899 36 G N -0.720 108.192 108.800 0.186 0.000 2.234 36 G HA2 -0.335 3.631 3.960 0.010 0.000 0.235 36 G HA3 -0.335 3.631 3.960 0.010 0.000 0.235 36 G C 0.146 175.017 174.900 -0.049 0.000 0.997 36 G CA 0.308 45.367 45.100 -0.069 0.000 0.623 36 G HN 0.574 nan 8.290 nan 0.000 0.514 37 N N 2.132 120.850 118.700 0.029 0.000 2.448 37 N HA 0.337 5.083 4.740 0.010 0.000 0.250 37 N C -0.555 174.805 175.510 -0.250 0.000 1.136 37 N CA 0.098 53.078 53.050 -0.118 0.000 0.953 37 N CB 0.204 38.737 38.487 0.076 0.000 1.251 37 N HN 0.501 nan 8.380 nan 0.000 0.502 38 D N 2.758 122.906 120.400 -0.419 0.000 2.175 38 D HA 0.262 4.909 4.640 0.010 0.000 0.248 38 D C -0.552 175.338 176.300 -0.683 0.000 1.047 38 D CA -0.078 53.746 54.000 -0.293 0.000 0.883 38 D CB 0.922 41.656 40.800 -0.109 0.000 1.180 38 D HN 0.197 nan 8.370 nan 0.000 0.438 39 F N -0.634 119.321 119.950 0.008 0.000 2.629 39 F HA 0.449 4.982 4.527 0.010 0.000 0.316 39 F C 0.008 175.745 175.800 -0.106 0.000 1.081 39 F CA -1.210 56.754 58.000 -0.060 0.000 0.954 39 F CB 1.747 40.704 39.000 -0.072 0.000 1.337 39 F HN 0.116 nan 8.300 nan 0.000 0.474 40 I N 3.230 123.814 120.570 0.023 0.000 2.307 40 I HA 0.291 4.467 4.170 0.010 0.000 0.289 40 I C -1.188 174.812 176.117 -0.195 0.000 1.021 40 I CA -0.508 60.707 61.300 -0.143 0.000 1.224 40 I CB 0.930 38.719 38.000 -0.352 0.000 1.376 40 I HN 0.226 nan 8.210 nan 0.000 0.470 41 L N 7.904 128.991 121.223 -0.227 0.000 2.295 41 L HA 0.540 4.886 4.340 0.010 0.000 0.285 41 L C -0.168 176.461 176.870 -0.402 0.000 1.035 41 L CA -0.412 54.141 54.840 -0.477 0.000 0.806 41 L CB 1.738 43.235 42.059 -0.937 0.000 1.214 41 L HN 0.369 nan 8.230 nan 0.000 0.426 42 V N 1.073 120.838 119.914 -0.248 0.000 2.656 42 V HA 0.534 4.660 4.120 0.010 0.000 0.307 42 V C -0.838 175.387 176.094 0.218 0.000 1.051 42 V CA -0.714 61.597 62.300 0.019 0.000 0.893 42 V CB 1.989 33.795 31.823 -0.029 0.000 0.999 42 V HN 0.733 nan 8.190 nan 0.000 0.426 43 D N 4.452 125.027 120.400 0.291 0.000 2.359 43 D HA 0.177 4.823 4.640 0.010 0.000 0.250 43 D C 0.099 176.475 176.300 0.126 0.000 1.264 43 D CA 0.493 54.580 54.000 0.144 0.000 0.911 43 D CB 0.367 41.193 40.800 0.044 0.000 1.056 43 D HN 0.732 nan 8.370 nan 0.000 0.499 44 N N 3.563 122.341 118.700 0.131 0.000 2.416 44 N HA 0.097 4.843 4.740 0.010 0.000 0.267 44 N C 0.742 176.311 175.510 0.099 0.000 1.294 44 N CA -0.132 53.007 53.050 0.148 0.000 0.891 44 N CB 0.249 38.880 38.487 0.240 0.000 1.238 44 N HN 0.358 nan 8.380 nan 0.000 0.508 45 R N 0.101 120.641 120.500 0.066 0.000 2.280 45 R HA -0.016 4.331 4.340 0.010 0.000 0.207 45 R C 0.691 177.026 176.300 0.058 0.000 1.043 45 R CA 0.948 57.094 56.100 0.077 0.000 1.006 45 R CB 0.127 30.464 30.300 0.062 0.000 0.885 45 R HN 0.328 nan 8.270 nan 0.000 0.467 46 D N -0.587 119.841 120.400 0.047 0.000 2.349 46 D HA -0.006 4.640 4.640 0.010 0.000 0.224 46 D C 0.293 176.614 176.300 0.034 0.000 1.029 46 D CA 0.274 54.295 54.000 0.036 0.000 0.879 46 D CB 0.450 41.271 40.800 0.035 0.000 0.906 46 D HN -0.028 nan 8.370 nan 0.000 0.528 47 S N -0.552 115.172 115.700 0.039 0.000 2.633 47 S HA 0.206 4.682 4.470 0.010 0.000 0.271 47 S C -0.304 174.311 174.600 0.024 0.000 1.112 47 S CA -0.106 58.110 58.200 0.026 0.000 0.828 47 S CB 1.056 64.268 63.200 0.020 0.000 1.086 47 S HN 0.047 nan 8.310 nan 0.000 0.461 48 S N 0.728 116.434 115.700 0.011 0.000 2.557 48 S HA 0.324 4.801 4.470 0.010 0.000 0.223 48 S C 0.173 174.757 174.600 -0.027 0.000 0.969 48 S CA -0.073 58.130 58.200 0.006 0.000 0.927 48 S CB -0.198 63.010 63.200 0.012 0.000 0.806 48 S HN 0.654 nan 8.310 nan 0.000 0.489 49 E N 2.068 122.245 120.200 -0.038 0.000 2.145 49 E HA 0.440 4.796 4.350 0.010 0.000 0.270 49 E C -2.968 173.556 176.600 -0.127 0.000 0.906 49 E CA -2.782 53.578 56.400 -0.067 0.000 0.761 49 E CB 1.202 30.884 29.700 -0.029 0.000 1.116 49 E HN 0.094 nan 8.360 nan 0.000 0.408 50 P HA -0.060 nan 4.420 nan 0.000 0.262 50 P C -0.137 177.058 177.300 -0.174 0.000 1.182 50 P CA 0.276 63.043 63.100 -0.555 0.000 0.761 50 P CB 0.590 31.719 31.700 -0.953 0.000 0.795 51 K N 2.584 122.988 120.400 0.007 0.000 2.209 51 K HA -0.074 4.252 4.320 0.010 0.000 0.204 51 K C 1.161 177.854 176.600 0.156 0.000 1.048 51 K CA 1.085 57.450 56.287 0.129 0.000 0.940 51 K CB -0.376 32.249 32.500 0.208 0.000 0.729 51 K HN 0.551 nan 8.250 nan 0.000 0.451 52 I N -2.600 118.116 120.570 0.243 0.000 3.002 52 I HA 0.296 4.473 4.170 0.010 0.000 0.310 52 I C 0.111 176.392 176.117 0.273 0.000 1.087 52 I CA -1.213 60.233 61.300 0.244 0.000 1.017 52 I CB 1.937 40.109 38.000 0.288 0.000 1.226 52 I HN -0.179 nan 8.210 nan 0.000 0.443 53 T N -0.280 114.382 114.554 0.180 0.000 2.847 53 T HA 0.295 4.652 4.350 0.010 0.000 0.279 53 T C 0.679 175.406 174.700 0.046 0.000 0.984 53 T CA -0.303 61.855 62.100 0.097 0.000 0.988 53 T CB 1.400 70.277 68.868 0.016 0.000 1.040 53 T HN 0.793 nan 8.240 nan 0.000 0.528 54 Q N -0.017 119.619 119.800 -0.273 0.000 2.119 54 Q HA -0.120 4.226 4.340 0.010 0.000 0.201 54 Q C 2.149 178.034 176.000 -0.192 0.000 0.972 54 Q CA 1.557 57.030 55.803 -0.550 0.000 0.847 54 Q CB -0.157 28.148 28.738 -0.721 0.000 0.903 54 Q HN 0.741 nan 8.270 nan 0.000 0.433 55 E N 0.927 121.057 120.200 -0.115 0.000 2.077 55 E HA -0.185 4.171 4.350 0.010 0.000 0.193 55 E C 1.885 178.476 176.600 -0.016 0.000 0.989 55 E CA 1.138 57.503 56.400 -0.059 0.000 0.800 55 E CB -0.049 29.622 29.700 -0.048 0.000 0.746 55 E HN 0.344 nan 8.360 nan 0.000 0.452 56 Q N -0.110 119.700 119.800 0.016 0.000 2.119 56 Q HA -0.067 4.279 4.340 0.010 0.000 0.201 56 Q C 2.209 178.246 176.000 0.061 0.000 0.972 56 Q CA 1.291 57.120 55.803 0.043 0.000 0.847 56 Q CB -0.197 28.584 28.738 0.071 0.000 0.903 56 Q HN 0.311 nan 8.270 nan 0.000 0.433 57 A N 1.190 124.080 122.820 0.117 0.000 1.902 57 A HA -0.131 4.195 4.320 0.010 0.000 0.217 57 A C 2.312 179.936 177.584 0.067 0.000 1.181 57 A CA 1.563 53.690 52.037 0.150 0.000 0.623 57 A CB -0.773 18.449 19.000 0.370 0.000 0.818 57 A HN 0.397 nan 8.150 nan 0.000 0.443 58 A N -0.168 122.672 122.820 0.034 0.000 1.902 58 A HA -0.182 4.144 4.320 0.010 0.000 0.217 58 A C 2.128 179.718 177.584 0.010 0.000 1.181 58 A CA 1.866 53.910 52.037 0.012 0.000 0.623 58 A CB -0.425 18.569 19.000 -0.011 0.000 0.818 58 A HN 0.548 nan 8.150 nan 0.000 0.443 59 K N -0.524 119.881 120.400 0.008 0.000 2.057 59 K HA 0.024 4.350 4.320 0.010 0.000 0.206 59 K C 1.821 178.430 176.600 0.016 0.000 1.050 59 K CA 1.219 57.513 56.287 0.012 0.000 0.935 59 K CB -0.342 32.160 32.500 0.004 0.000 0.715 59 K HN 0.454 nan 8.250 nan 0.000 0.439 60 L N 0.435 121.655 121.223 -0.005 0.000 2.201 60 L HA -0.202 4.144 4.340 0.010 0.000 0.212 60 L C 2.280 179.118 176.870 -0.054 0.000 1.105 60 L CA 0.678 55.491 54.840 -0.045 0.000 0.775 60 L CB -0.323 41.677 42.059 -0.099 0.000 0.913 60 L HN 0.289 nan 8.230 nan 0.000 0.440 61 C N -0.870 118.410 119.300 -0.032 0.000 2.481 61 C HA -0.049 4.417 4.460 0.010 0.000 0.275 61 C C 1.280 176.261 174.990 -0.015 0.000 1.419 61 C CA -0.791 58.204 59.018 -0.038 0.000 1.773 61 C CB -0.988 26.736 27.740 -0.028 0.000 1.862 61 C HN 0.393 nan 8.230 nan 0.000 0.530 62 D N 0.862 121.274 120.400 0.021 0.000 2.487 62 D HA -0.024 4.622 4.640 0.010 0.000 0.243 62 D C 0.935 177.253 176.300 0.030 0.000 1.154 62 D CA 0.284 54.320 54.000 0.061 0.000 0.876 62 D CB 0.535 41.429 40.800 0.155 0.000 1.161 62 D HN 0.418 nan 8.370 nan 0.000 0.478 63 R N 2.816 123.316 120.500 0.000 0.000 2.236 63 R HA -0.012 4.334 4.340 0.010 0.000 0.208 63 R C 1.313 177.562 176.300 -0.085 0.000 1.036 63 R CA 0.573 56.650 56.100 -0.038 0.000 1.001 63 R CB 0.268 30.539 30.300 -0.047 0.000 0.896 63 R HN 0.478 nan 8.270 nan 0.000 0.464 64 N N -0.520 118.096 118.700 -0.140 0.000 2.482 64 N HA 0.036 4.782 4.740 0.010 0.000 0.179 64 N C 0.982 176.234 175.510 -0.429 0.000 1.039 64 N CA 0.839 53.676 53.050 -0.355 0.000 0.884 64 N CB 0.221 38.351 38.487 -0.594 0.000 1.113 64 N HN 0.112 nan 8.380 nan 0.000 0.440 65 F N 0.736 120.676 119.950 -0.017 0.000 2.749 65 F HA 0.357 4.889 4.527 0.009 0.000 0.300 65 F C 1.659 177.449 175.800 -0.015 0.000 1.103 65 F CA -0.286 57.705 58.000 -0.015 0.000 1.342 65 F CB 0.501 39.492 39.000 -0.014 0.000 1.098 65 F HN -0.065 nan 8.300 nan 0.000 0.586 66 G N -0.589 108.276 108.800 0.109 0.000 3.257 66 G HA2 0.371 4.337 3.960 0.010 0.000 0.205 66 G HA3 0.371 4.337 3.960 0.010 0.000 0.205 66 G C 0.459 175.371 174.900 0.021 0.000 1.234 66 G CA -0.159 44.976 45.100 0.058 0.000 0.918 66 G HN -0.218 nan 8.290 nan 0.000 0.602 67 V N 0.540 120.451 119.914 -0.006 0.000 2.407 67 V HA 0.353 4.479 4.120 0.010 0.000 0.245 67 V C 1.482 177.595 176.094 0.032 0.000 1.041 67 V CA 1.696 64.009 62.300 0.022 0.000 1.040 67 V CB -0.880 30.871 31.823 -0.120 0.000 0.671 67 V HN 1.957 nan 8.190 nan 0.000 0.455 68 G N -0.200 108.589 108.800 -0.018 0.000 3.436 68 G HA2 0.460 4.426 3.960 0.010 0.000 0.685 68 G HA3 0.460 4.426 3.960 0.010 0.000 0.685 68 G C -0.572 174.301 174.900 -0.045 0.000 1.039 68 G CA -0.209 44.877 45.100 -0.023 0.000 0.879 68 G HN 1.407 nan 8.290 nan 0.000 0.478 69 A N 1.853 124.621 122.820 -0.087 0.000 2.544 69 A HA 0.779 5.105 4.320 0.010 0.000 0.291 69 A C 0.284 177.757 177.584 -0.186 0.000 1.055 69 A CA 0.351 52.300 52.037 -0.148 0.000 0.651 69 A CB 0.530 19.445 19.000 -0.141 0.000 1.296 69 A HN 0.483 nan 8.150 nan 0.000 0.431 70 D N -0.124 120.075 120.400 -0.335 0.000 2.348 70 D HA 0.387 5.033 4.640 0.010 0.000 0.211 70 D C 0.780 176.985 176.300 -0.158 0.000 0.998 70 D CA 1.973 55.783 54.000 -0.317 0.000 0.873 70 D CB 0.807 41.304 40.800 -0.505 0.000 0.925 70 D HN 1.135 nan 8.370 nan 0.000 0.524 71 G N -0.917 107.840 108.800 -0.073 0.000 2.328 71 G HA2 0.357 4.323 3.960 0.010 0.000 0.295 71 G HA3 0.357 4.323 3.960 0.010 0.000 0.295 71 G C -1.811 173.195 174.900 0.177 0.000 1.413 71 G CA -0.652 44.549 45.100 0.168 0.000 0.817 71 G HN -0.084 nan 8.290 nan 0.000 0.546 72 V N 0.674 120.640 119.914 0.086 0.000 2.495 72 V HA 0.629 4.755 4.120 0.010 0.000 0.298 72 V C -0.122 175.773 176.094 -0.333 0.000 1.031 72 V CA -0.569 61.625 62.300 -0.177 0.000 0.871 72 V CB 1.434 33.094 31.823 -0.271 0.000 0.988 72 V HN 0.619 nan 8.190 nan 0.000 0.432 73 I N 4.708 125.020 120.570 -0.428 0.000 2.406 73 I HA 0.511 4.687 4.170 0.010 0.000 0.290 73 I C -1.126 174.723 176.117 -0.446 0.000 0.999 73 I CA -0.288 60.806 61.300 -0.343 0.000 1.124 73 I CB 1.723 39.581 38.000 -0.238 0.000 1.289 73 I HN 0.424 nan 8.210 nan 0.000 0.441 74 F N 4.377 124.276 119.950 -0.085 0.000 2.436 74 F HA 0.597 5.130 4.527 0.010 0.000 0.340 74 F C 0.568 176.421 175.800 0.089 0.000 1.113 74 F CA -0.797 57.180 58.000 -0.038 0.000 1.022 74 F CB 1.562 40.499 39.000 -0.105 0.000 1.128 74 F HN 0.399 nan 8.300 nan 0.000 0.466 75 A N 6.211 129.140 122.820 0.181 0.000 2.316 75 A HA 0.678 5.004 4.320 0.010 0.000 0.311 75 A C -0.134 177.558 177.584 0.179 0.000 1.339 75 A CA -0.551 51.525 52.037 0.066 0.000 0.960 75 A CB -0.135 18.586 19.000 -0.465 0.000 1.152 75 A HN 0.708 nan 8.150 nan 0.000 0.547 76 M N 3.374 123.147 119.600 0.289 0.000 2.706 76 M HA 0.459 4.945 4.480 0.010 0.000 0.304 76 M C -2.512 173.941 176.300 0.255 0.000 1.217 76 M CA -2.342 53.086 55.300 0.212 0.000 0.922 76 M CB 1.103 33.798 32.600 0.158 0.000 1.637 76 M HN 0.329 nan 8.290 nan 0.000 0.492 77 P HA 0.114 nan 4.420 nan 0.000 0.271 77 P C 0.048 177.406 177.300 0.097 0.000 1.218 77 P CA -0.022 63.152 63.100 0.123 0.000 0.780 77 P CB 0.165 31.901 31.700 0.061 0.000 0.901 78 G N 1.146 109.960 108.800 0.023 0.000 2.647 78 G HA2 0.314 4.280 3.960 0.010 0.000 0.234 78 G HA3 0.314 4.280 3.960 0.010 0.000 0.234 78 G C -0.673 174.211 174.900 -0.027 0.000 1.252 78 G CA -0.180 44.917 45.100 -0.006 0.000 0.846 78 G HN 0.401 nan 8.290 nan 0.000 0.589 79 V N 2.375 122.246 119.914 -0.070 0.000 2.623 79 V HA 0.328 4.454 4.120 0.010 0.000 0.304 79 V C -0.099 175.872 176.094 -0.206 0.000 1.054 79 V CA -0.857 61.329 62.300 -0.190 0.000 0.882 79 V CB 1.631 33.191 31.823 -0.437 0.000 1.002 79 V HN 0.956 nan 8.190 nan 0.000 0.424 80 N N 3.615 122.224 118.700 -0.151 0.000 2.747 80 N HA -0.203 4.543 4.740 0.010 0.000 0.249 80 N C 1.064 176.531 175.510 -0.070 0.000 1.107 80 N CA 1.548 54.533 53.050 -0.108 0.000 0.707 80 N CB -1.219 37.192 38.487 -0.127 0.000 1.054 80 N HN 1.664 nan 8.380 nan 0.000 0.555 81 G N -1.913 106.848 108.800 -0.065 0.000 2.175 81 G HA2 -0.334 3.633 3.960 0.010 0.000 0.244 81 G HA3 -0.334 3.633 3.960 0.010 0.000 0.244 81 G C 0.324 175.199 174.900 -0.042 0.000 0.982 81 G CA 1.073 46.144 45.100 -0.049 0.000 0.641 81 G HN 1.130 nan 8.290 nan 0.000 0.527 82 T N -1.329 113.205 114.554 -0.034 0.000 2.856 82 T HA 0.455 4.811 4.350 0.010 0.000 0.306 82 T C 1.092 175.760 174.700 -0.054 0.000 1.062 82 T CA 0.449 62.548 62.100 -0.003 0.000 1.083 82 T CB 1.265 70.165 68.868 0.053 0.000 0.984 82 T HN 0.003 nan 8.240 nan 0.000 0.542 83 D N 0.486 120.854 120.400 -0.053 0.000 2.117 83 D HA 0.029 4.675 4.640 0.010 0.000 0.197 83 D C 0.108 176.044 176.300 -0.606 0.000 0.987 83 D CA 1.774 55.601 54.000 -0.288 0.000 0.829 83 D CB -0.065 40.684 40.800 -0.084 0.000 0.961 83 D HN 0.692 nan 8.370 nan 0.000 0.460 84 Y N -1.424 118.944 120.300 0.113 0.000 2.728 84 Y HA 0.563 5.119 4.550 0.010 0.000 0.330 84 Y C -0.559 175.403 175.900 0.103 0.000 1.234 84 Y CA -1.401 56.777 58.100 0.130 0.000 1.070 84 Y CB 1.501 40.109 38.460 0.246 0.000 1.300 84 Y HN -0.197 nan 8.280 nan 0.000 0.467 85 A N 1.571 124.587 122.820 0.326 0.000 2.435 85 A HA 0.852 5.179 4.320 0.010 0.000 0.304 85 A C -1.459 176.215 177.584 0.149 0.000 1.064 85 A CA -0.766 51.389 52.037 0.198 0.000 0.727 85 A CB 1.901 21.039 19.000 0.230 0.000 1.284 85 A HN 0.741 nan 8.150 nan 0.000 0.415 86 M N 1.887 121.470 119.600 -0.028 0.000 2.393 86 M HA 0.612 5.099 4.480 0.010 0.000 0.299 86 M C -1.306 174.983 176.300 -0.019 0.000 1.103 86 M CA -0.336 54.954 55.300 -0.017 0.000 0.910 86 M CB 1.690 34.066 32.600 -0.372 0.000 1.659 86 M HN 0.823 nan 8.290 nan 0.000 0.445 87 R N 4.018 124.557 120.500 0.064 0.000 2.744 87 R HA 0.772 5.118 4.340 0.010 0.000 0.279 87 R C -1.394 174.938 176.300 0.053 0.000 0.977 87 R CA -0.793 55.313 56.100 0.009 0.000 0.906 87 R CB 3.059 33.315 30.300 -0.073 0.000 1.197 87 R HN 0.864 nan 8.270 nan 0.000 0.463 88 I N 1.351 121.924 120.570 0.005 0.000 2.802 88 I HA 0.495 4.671 4.170 0.010 0.000 0.298 88 I C -1.627 174.609 176.117 0.199 0.000 1.176 88 I CA -0.762 60.552 61.300 0.022 0.000 1.025 88 I CB 2.076 40.070 38.000 -0.011 0.000 1.243 88 I HN 0.572 nan 8.210 nan 0.000 0.424 89 F N 5.157 125.218 119.950 0.185 0.000 2.467 89 F HA 0.451 4.983 4.527 0.010 0.000 0.336 89 F C 0.519 176.375 175.800 0.093 0.000 1.123 89 F CA -1.137 56.949 58.000 0.142 0.000 0.964 89 F CB 1.644 40.761 39.000 0.193 0.000 1.136 89 F HN 0.496 nan 8.300 nan 0.000 0.447 90 N N 0.595 119.442 118.700 0.246 0.000 2.326 90 N HA -0.031 4.715 4.740 0.010 0.000 0.239 90 N C 1.062 176.629 175.510 0.095 0.000 1.301 90 N CA 0.268 53.397 53.050 0.131 0.000 0.909 90 N CB 0.959 39.481 38.487 0.057 0.000 1.156 90 N HN 0.621 nan 8.380 nan 0.000 0.462 91 S N -0.803 114.916 115.700 0.031 0.000 2.547 91 S HA -0.131 4.345 4.470 0.010 0.000 0.235 91 S C 0.811 175.412 174.600 0.002 0.000 0.980 91 S CA 0.819 59.021 58.200 0.003 0.000 0.941 91 S CB -0.144 63.029 63.200 -0.045 0.000 0.763 91 S HN 0.705 nan 8.310 nan 0.000 0.532 92 D N -0.138 120.263 120.400 0.001 0.000 2.369 92 D HA 0.240 4.886 4.640 0.010 0.000 0.211 92 D C 1.417 177.709 176.300 -0.014 0.000 1.077 92 D CA 0.637 54.635 54.000 -0.003 0.000 0.842 92 D CB -0.216 40.585 40.800 0.002 0.000 0.947 92 D HN 0.512 nan 8.370 nan 0.000 0.509 93 G N 0.728 109.521 108.800 -0.012 0.000 2.258 93 G HA2 -0.298 3.668 3.960 0.010 0.000 0.233 93 G HA3 -0.298 3.668 3.960 0.010 0.000 0.233 93 G C 0.496 175.315 174.900 -0.135 0.000 1.006 93 G CA 0.370 45.419 45.100 -0.085 0.000 0.620 93 G HN 0.807 nan 8.290 nan 0.000 0.511 94 S N 0.039 115.711 115.700 -0.047 0.000 2.589 94 S HA 0.475 4.951 4.470 0.010 0.000 0.265 94 S C 0.048 174.677 174.600 0.047 0.000 1.342 94 S CA 0.606 58.788 58.200 -0.028 0.000 1.005 94 S CB 1.859 65.058 63.200 -0.002 0.000 0.909 94 S HN 0.878 nan 8.310 nan 0.000 0.555 95 E N 1.957 122.202 120.200 0.075 0.000 2.145 95 E HA 0.435 4.791 4.350 0.010 0.000 0.262 95 E C -2.444 174.222 176.600 0.110 0.000 0.883 95 E CA -2.227 54.297 56.400 0.206 0.000 0.748 95 E CB 1.008 30.880 29.700 0.288 0.000 1.140 95 E HN 0.589 nan 8.360 nan 0.000 0.417 96 P HA 0.109 nan 4.420 nan 0.000 0.278 96 P C -0.151 177.156 177.300 0.011 0.000 1.266 96 P CA -0.241 62.874 63.100 0.025 0.000 0.807 96 P CB 0.993 32.702 31.700 0.014 0.000 1.094 97 E N -0.149 120.036 120.200 -0.024 0.000 2.472 97 E HA 0.173 4.529 4.350 0.010 0.000 0.196 97 E C 0.615 177.172 176.600 -0.071 0.000 1.033 97 E CA 0.384 56.757 56.400 -0.045 0.000 0.886 97 E CB 0.119 29.790 29.700 -0.049 0.000 0.944 97 E HN 0.310 nan 8.360 nan 0.000 0.492 98 M N 0.072 119.635 119.600 -0.062 0.000 2.790 98 M HA 0.277 4.764 4.480 0.010 0.000 0.272 98 M C -2.088 174.170 176.300 -0.070 0.000 1.168 98 M CA -0.780 54.469 55.300 -0.084 0.000 0.829 98 M CB 2.263 34.814 32.600 -0.082 0.000 1.675 98 M HN 0.073 nan 8.290 nan 0.000 0.505 99 C N 0.822 120.059 119.300 -0.106 0.000 2.833 99 C HA 0.643 5.109 4.460 0.010 0.000 0.383 99 C C 1.215 176.130 174.990 -0.125 0.000 1.058 99 C CA 0.234 59.187 59.018 -0.108 0.000 1.259 99 C CB 0.465 28.084 27.740 -0.202 0.000 1.726 99 C HN 1.084 nan 8.230 nan 0.000 0.484 100 G N 3.654 112.415 108.800 -0.064 0.000 2.414 100 G HA2 -0.123 3.844 3.960 0.010 0.000 0.215 100 G HA3 -0.123 3.844 3.960 0.010 0.000 0.215 100 G C 1.321 176.195 174.900 -0.044 0.000 1.188 100 G CA 0.926 45.992 45.100 -0.055 0.000 0.783 100 G HN 0.773 nan 8.290 nan 0.000 0.537 101 N N 1.251 119.955 118.700 0.007 0.000 2.166 101 N HA -0.090 4.656 4.740 0.010 0.000 0.186 101 N C 2.341 177.815 175.510 -0.059 0.000 1.019 101 N CA 1.284 54.372 53.050 0.063 0.000 0.856 101 N CB -0.638 37.990 38.487 0.234 0.000 0.993 101 N HN 0.327 nan 8.380 nan 0.000 0.426 102 G N 0.744 109.348 108.800 -0.327 0.000 2.402 102 G HA2 -0.177 3.790 3.960 0.010 0.000 0.216 102 G HA3 -0.177 3.790 3.960 0.010 0.000 0.216 102 G C 1.615 176.337 174.900 -0.296 0.000 1.162 102 G CA 0.489 45.197 45.100 -0.654 0.000 0.777 102 G HN 0.252 nan 8.290 nan 0.000 0.539 103 V N 0.517 120.308 119.914 -0.205 0.000 2.626 103 V HA -0.047 4.079 4.120 0.010 0.000 0.252 103 V C 2.858 178.928 176.094 -0.040 0.000 1.067 103 V CA 1.656 63.870 62.300 -0.143 0.000 1.081 103 V CB -0.361 31.354 31.823 -0.179 0.000 0.686 103 V HN 0.353 nan 8.190 nan 0.000 0.468 104 R N -1.213 119.263 120.500 -0.039 0.000 2.090 104 R HA -0.120 4.226 4.340 0.010 0.000 0.228 104 R C 2.274 178.558 176.300 -0.027 0.000 1.110 104 R CA 1.676 57.779 56.100 0.006 0.000 0.973 104 R CB -0.681 29.632 30.300 0.021 0.000 0.869 104 R HN 0.522 nan 8.270 nan 0.000 0.440 105 C N 0.034 119.276 119.300 -0.098 0.000 2.457 105 C HA -0.053 4.413 4.460 0.010 0.000 0.278 105 C C 2.346 177.099 174.990 -0.395 0.000 1.309 105 C CA -0.018 58.829 59.018 -0.285 0.000 1.735 105 C CB -1.015 26.571 27.740 -0.256 0.000 1.992 105 C HN 0.411 nan 8.230 nan 0.000 0.493 106 F N 2.564 122.302 119.950 -0.354 0.000 2.126 106 F HA -0.121 4.414 4.527 0.012 0.000 0.299 106 F C 2.363 177.980 175.800 -0.305 0.000 1.096 106 F CA 1.503 59.329 58.000 -0.291 0.000 1.255 106 F CB -0.576 38.279 39.000 -0.242 0.000 0.997 106 F HN 0.167 nan 8.300 nan 0.000 0.479 107 A N 0.722 123.607 122.820 0.108 0.000 1.883 107 A HA -0.216 4.110 4.320 0.010 0.000 0.217 107 A C 2.359 179.914 177.584 -0.049 0.000 1.186 107 A CA 1.921 53.993 52.037 0.059 0.000 0.624 107 A CB -0.734 18.412 19.000 0.244 0.000 0.822 107 A HN 0.466 nan 8.150 nan 0.000 0.444 108 R N -1.963 118.506 120.500 -0.051 0.000 2.115 108 R HA -0.017 4.330 4.340 0.010 0.000 0.230 108 R C 2.074 178.340 176.300 -0.056 0.000 1.111 108 R CA 1.266 57.361 56.100 -0.008 0.000 0.976 108 R CB -0.483 29.854 30.300 0.062 0.000 0.870 108 R HN 0.680 nan 8.270 nan 0.000 0.445 109 F N 1.277 120.926 119.950 -0.502 0.000 2.171 109 F HA -0.203 4.330 4.527 0.009 0.000 0.300 109 F C 1.987 177.528 175.800 -0.431 0.000 1.090 109 F CA 0.771 58.480 58.000 -0.486 0.000 1.293 109 F CB 0.180 38.743 39.000 -0.728 0.000 1.013 109 F HN -0.116 nan 8.300 nan 0.000 0.486 110 I N 0.858 121.051 120.570 -0.628 0.000 2.233 110 I HA -0.215 3.961 4.170 0.010 0.000 0.243 110 I C 2.841 178.684 176.117 -0.456 0.000 1.093 110 I CA 1.411 62.228 61.300 -0.804 0.000 1.380 110 I CB -1.990 35.310 38.000 -1.167 0.000 1.067 110 I HN 0.180 nan 8.210 nan 0.000 0.413 111 A N 0.033 122.712 122.820 -0.234 0.000 1.978 111 A HA -0.192 4.134 4.320 0.010 0.000 0.220 111 A C 2.256 179.798 177.584 -0.071 0.000 1.170 111 A CA 1.424 53.435 52.037 -0.042 0.000 0.636 111 A CB -0.391 18.672 19.000 0.105 0.000 0.810 111 A HN 0.357 nan 8.150 nan 0.000 0.448 112 E N -0.149 119.999 120.200 -0.087 0.000 2.076 112 E HA -0.022 4.335 4.350 0.010 0.000 0.190 112 E C 1.999 178.516 176.600 -0.137 0.000 0.979 112 E CA 0.667 57.037 56.400 -0.050 0.000 0.807 112 E CB -0.234 29.502 29.700 0.060 0.000 0.761 112 E HN 0.673 nan 8.360 nan 0.000 0.454 113 L N 0.867 121.919 121.223 -0.285 0.000 2.275 113 L HA -0.109 4.237 4.340 0.010 0.000 0.215 113 L C 1.636 178.379 176.870 -0.212 0.000 1.119 113 L CA 0.862 55.510 54.840 -0.321 0.000 0.790 113 L CB -0.016 41.706 42.059 -0.560 0.000 0.919 113 L HN -0.059 nan 8.230 nan 0.000 0.443 114 E N -0.625 119.469 120.200 -0.177 0.000 2.526 114 E HA 0.023 4.379 4.350 0.010 0.000 0.208 114 E C -0.115 176.440 176.600 -0.076 0.000 0.997 114 E CA -0.169 56.168 56.400 -0.105 0.000 0.961 114 E CB 0.063 29.720 29.700 -0.073 0.000 1.030 114 E HN 0.369 nan 8.360 nan 0.000 0.483 115 N N 1.195 119.851 118.700 -0.073 0.000 2.696 115 N HA -0.188 4.558 4.740 0.010 0.000 0.256 115 N C -1.004 174.488 175.510 -0.031 0.000 1.031 115 N CA -0.108 52.919 53.050 -0.038 0.000 0.730 115 N CB -0.900 37.570 38.487 -0.029 0.000 0.894 115 N HN 0.097 nan 8.380 nan 0.000 0.544 116 L N 1.448 122.639 121.223 -0.053 0.000 2.295 116 L HA 0.418 4.764 4.340 0.010 0.000 0.285 116 L C 0.234 177.150 176.870 0.077 0.000 1.035 116 L CA -0.716 54.060 54.840 -0.108 0.000 0.806 116 L CB 1.603 43.385 42.059 -0.461 0.000 1.214 116 L HN 0.198 nan 8.230 nan 0.000 0.426 117 Q N 2.102 122.032 119.800 0.216 0.000 2.306 117 Q HA 0.656 5.002 4.340 0.010 0.000 0.265 117 Q C 0.388 176.536 176.000 0.246 0.000 1.022 117 Q CA -0.167 55.755 55.803 0.199 0.000 0.853 117 Q CB 2.257 31.066 28.738 0.119 0.000 1.327 117 Q HN 0.835 nan 8.270 nan 0.000 0.449 118 G N 1.897 110.783 108.800 0.144 0.000 2.642 118 G HA2 -0.287 3.679 3.960 0.010 0.000 0.231 118 G HA3 -0.287 3.679 3.960 0.010 0.000 0.231 118 G C -0.503 174.393 174.900 -0.006 0.000 1.338 118 G CA -0.181 44.942 45.100 0.038 0.000 0.883 118 G HN 0.645 nan 8.290 nan 0.000 0.570 119 K N 0.645 120.957 120.400 -0.146 0.000 2.451 119 K HA 0.373 4.700 4.320 0.010 0.000 0.280 119 K C -0.437 175.898 176.600 -0.442 0.000 1.020 119 K CA 0.124 56.305 56.287 -0.177 0.000 1.008 119 K CB 0.024 32.434 32.500 -0.150 0.000 0.917 119 K HN 0.650 nan 8.250 nan 0.000 0.478 120 H N 0.714 119.714 119.070 -0.117 0.000 3.085 120 H HA 0.173 4.736 4.556 0.011 0.000 0.356 120 H C -1.197 173.818 175.328 -0.521 0.000 1.178 120 H CA -0.721 55.145 56.048 -0.304 0.000 1.214 120 H CB 1.991 31.593 29.762 -0.268 0.000 1.881 120 H HN 0.778 nan 8.280 nan 0.000 0.538 121 S N 2.105 117.479 115.700 -0.543 0.000 2.542 121 S HA 0.840 5.316 4.470 0.010 0.000 0.293 121 S C -1.154 173.019 174.600 -0.712 0.000 1.089 121 S CA -0.710 57.196 58.200 -0.490 0.000 0.961 121 S CB 1.663 64.764 63.200 -0.166 0.000 1.062 121 S HN 0.307 nan 8.310 nan 0.000 0.483 122 F N 0.241 120.270 119.950 0.133 0.000 2.588 122 F HA 0.611 5.145 4.527 0.011 0.000 0.314 122 F C 0.384 176.249 175.800 0.107 0.000 1.069 122 F CA -0.845 57.251 58.000 0.160 0.000 0.931 122 F CB 2.154 41.318 39.000 0.273 0.000 1.260 122 F HN 0.706 nan 8.300 nan 0.000 0.465 123 T N 0.540 115.255 114.554 0.269 0.000 2.744 123 T HA 0.784 5.140 4.350 0.010 0.000 0.291 123 T C -0.594 174.201 174.700 0.159 0.000 0.957 123 T CA -0.425 61.767 62.100 0.153 0.000 1.002 123 T CB 0.336 69.258 68.868 0.092 0.000 0.919 123 T HN 0.479 nan 8.240 nan 0.000 0.468 124 I N 2.938 123.556 120.570 0.081 0.000 2.433 124 I HA 0.314 4.490 4.170 0.010 0.000 0.292 124 I C -0.199 175.925 176.117 0.013 0.000 1.001 124 I CA -1.184 60.118 61.300 0.003 0.000 1.119 124 I CB 1.771 39.631 38.000 -0.234 0.000 1.289 124 I HN 0.740 nan 8.210 nan 0.000 0.438 125 H N 4.879 123.923 119.070 -0.043 0.000 2.527 125 H HA 0.562 5.124 4.556 0.010 0.000 0.321 125 H C -0.482 174.808 175.328 -0.063 0.000 1.087 125 H CA -0.147 55.879 56.048 -0.037 0.000 1.337 125 H CB 1.000 30.756 29.762 -0.010 0.000 1.440 125 H HN 0.728 nan 8.280 nan 0.000 0.490 126 T N 0.536 114.738 114.554 -0.587 0.000 2.841 126 T HA 0.361 4.717 4.350 0.010 0.000 0.296 126 T C 1.265 175.676 174.700 -0.481 0.000 1.166 126 T CA -0.559 61.267 62.100 -0.457 0.000 1.007 126 T CB 1.165 69.876 68.868 -0.263 0.000 1.253 126 T HN 0.552 nan 8.240 nan 0.000 0.511 127 G N -0.490 108.142 108.800 -0.280 0.000 2.653 127 G HA2 0.279 4.246 3.960 0.010 0.000 0.212 127 G HA3 0.279 4.246 3.960 0.010 0.000 0.212 127 G C 1.043 175.868 174.900 -0.124 0.000 1.138 127 G CA 0.434 45.431 45.100 -0.173 0.000 0.782 127 G HN 1.212 nan 8.290 nan 0.000 0.535 128 A N -1.067 121.669 122.820 -0.140 0.000 2.390 128 A HA 0.637 4.963 4.320 0.010 0.000 0.232 128 A C 1.305 178.837 177.584 -0.088 0.000 1.233 128 A CA 1.086 53.065 52.037 -0.096 0.000 0.907 128 A CB 0.094 19.039 19.000 -0.092 0.000 0.967 128 A HN 1.604 nan 8.150 nan 0.000 0.512 129 G N -0.836 107.899 108.800 -0.108 0.000 2.384 129 G HA2 0.136 4.102 3.960 0.010 0.000 0.204 129 G HA3 0.136 4.102 3.960 0.010 0.000 0.204 129 G C -0.712 174.166 174.900 -0.037 0.000 1.237 129 G CA -0.320 44.755 45.100 -0.043 0.000 1.060 129 G HN 1.073 nan 8.290 nan 0.000 0.514 130 L N 1.027 122.258 121.223 0.013 0.000 2.319 130 L HA 0.722 5.068 4.340 0.010 0.000 0.280 130 L C 0.035 176.900 176.870 -0.008 0.000 1.099 130 L CA -0.563 54.293 54.840 0.027 0.000 0.828 130 L CB 0.535 42.630 42.059 0.059 0.000 1.150 130 L HN 0.540 nan 8.230 nan 0.000 0.442 131 I N 6.101 126.654 120.570 -0.028 0.000 2.530 131 I HA 0.407 4.583 4.170 0.010 0.000 0.297 131 I C -0.684 175.430 176.117 -0.005 0.000 1.011 131 I CA -0.642 60.630 61.300 -0.046 0.000 1.107 131 I CB 1.960 39.898 38.000 -0.103 0.000 1.285 131 I HN 0.247 nan 8.210 nan 0.000 0.436 132 V N 7.284 127.207 119.914 0.014 0.000 2.385 132 V HA 0.325 4.451 4.120 0.010 0.000 0.277 132 V C -2.390 173.749 176.094 0.074 0.000 1.012 132 V CA -1.169 61.167 62.300 0.059 0.000 0.832 132 V CB 1.839 33.699 31.823 0.062 0.000 1.028 132 V HN 0.577 nan 8.190 nan 0.000 0.436 133 P HA 0.455 nan 4.420 nan 0.000 0.290 133 P C -0.958 176.427 177.300 0.141 0.000 1.275 133 P CA -0.441 62.740 63.100 0.136 0.000 0.841 133 P CB 2.207 34.007 31.700 0.167 0.000 1.042 134 E N 2.913 123.176 120.200 0.105 0.000 2.265 134 E HA 0.329 4.685 4.350 0.010 0.000 0.262 134 E C -0.669 175.976 176.600 0.075 0.000 0.889 134 E CA -0.758 55.672 56.400 0.049 0.000 0.789 134 E CB 1.184 30.898 29.700 0.022 0.000 1.221 134 E HN 0.355 nan 8.360 nan 0.000 0.414 135 I N 4.804 125.429 120.570 0.092 0.000 2.505 135 I HA -0.020 4.156 4.170 0.010 0.000 0.287 135 I C 0.917 177.067 176.117 0.055 0.000 1.104 135 I CA -0.192 61.172 61.300 0.108 0.000 1.387 135 I CB 0.442 38.543 38.000 0.168 0.000 1.404 135 I HN 0.459 nan 8.210 nan 0.000 0.528 136 Q N 4.752 124.583 119.800 0.052 0.000 2.397 136 Q HA 0.073 4.419 4.340 0.010 0.000 0.193 136 Q C 0.510 176.526 176.000 0.026 0.000 1.083 136 Q CA -0.117 55.703 55.803 0.029 0.000 1.108 136 Q CB 0.498 29.256 28.738 0.033 0.000 1.172 136 Q HN 0.524 nan 8.270 nan 0.000 0.617 137 D N 0.408 120.816 120.400 0.014 0.000 2.123 137 D HA -0.142 4.504 4.640 0.010 0.000 0.200 137 D C 0.838 177.153 176.300 0.024 0.000 0.976 137 D CA 1.389 55.397 54.000 0.013 0.000 0.831 137 D CB -0.134 40.668 40.800 0.003 0.000 0.974 137 D HN 0.586 nan 8.370 nan 0.000 0.469 138 D N -0.699 119.717 120.400 0.026 0.000 2.392 138 D HA 0.066 4.713 4.640 0.010 0.000 0.228 138 D C 1.585 177.909 176.300 0.040 0.000 1.003 138 D CA 0.841 54.859 54.000 0.030 0.000 0.917 138 D CB -0.411 40.406 40.800 0.028 0.000 0.890 138 D HN 0.273 nan 8.370 nan 0.000 0.532 139 G N -0.860 107.969 108.800 0.048 0.000 2.199 139 G HA2 -0.342 3.625 3.960 0.010 0.000 0.254 139 G HA3 -0.342 3.625 3.960 0.010 0.000 0.254 139 G C 0.336 175.276 174.900 0.067 0.000 0.982 139 G CA 0.230 45.367 45.100 0.062 0.000 0.632 139 G HN 0.469 nan 8.290 nan 0.000 0.529 140 Q N -0.659 119.176 119.800 0.058 0.000 2.526 140 Q HA 0.575 4.921 4.340 0.010 0.000 0.207 140 Q C -0.071 175.972 176.000 0.070 0.000 1.078 140 Q CA 0.098 55.937 55.803 0.060 0.000 1.041 140 Q CB 1.400 30.169 28.738 0.053 0.000 1.228 140 Q HN 0.317 nan 8.270 nan 0.000 0.603 141 V N 0.903 120.861 119.914 0.072 0.000 2.577 141 V HA 0.324 4.450 4.120 0.010 0.000 0.303 141 V C -0.692 175.451 176.094 0.081 0.000 1.042 141 V CA -0.802 61.548 62.300 0.084 0.000 0.872 141 V CB 1.688 33.564 31.823 0.089 0.000 0.998 141 V HN 0.571 nan 8.190 nan 0.000 0.423 142 K N 3.709 124.163 120.400 0.089 0.000 2.235 142 K HA 0.785 5.111 4.320 0.010 0.000 0.266 142 K C -1.418 175.254 176.600 0.121 0.000 0.980 142 K CA -0.396 55.956 56.287 0.109 0.000 0.849 142 K CB 1.768 34.335 32.500 0.112 0.000 1.098 142 K HN 0.523 nan 8.250 nan 0.000 0.445 143 V N 2.979 122.959 119.914 0.110 0.000 2.680 143 V HA 0.186 4.312 4.120 0.010 0.000 0.309 143 V C -0.487 175.616 176.094 0.015 0.000 1.052 143 V CA -0.963 61.377 62.300 0.066 0.000 0.908 143 V CB 1.747 33.583 31.823 0.021 0.000 1.001 143 V HN 0.833 nan 8.190 nan 0.000 0.431 144 D N 4.532 124.911 120.400 -0.035 0.000 2.468 144 D HA 0.174 4.820 4.640 0.010 0.000 0.218 144 D C 0.764 176.965 176.300 -0.166 0.000 1.155 144 D CA -0.405 53.461 54.000 -0.224 0.000 0.924 144 D CB 1.141 41.896 40.800 -0.074 0.000 1.029 144 D HN 0.355 nan 8.370 nan 0.000 0.515 145 M N 2.180 121.651 119.600 -0.216 0.000 2.686 145 M HA 0.129 4.615 4.480 0.010 0.000 0.246 145 M C 1.327 177.513 176.300 -0.191 0.000 1.096 145 M CA 0.286 55.486 55.300 -0.167 0.000 1.076 145 M CB -1.159 31.347 32.600 -0.157 0.000 1.504 145 M HN 0.607 nan 8.290 nan 0.000 0.524 146 G N 0.890 109.552 108.800 -0.229 0.000 2.584 146 G HA2 -0.207 3.759 3.960 0.010 0.000 0.229 146 G HA3 -0.207 3.759 3.960 0.010 0.000 0.229 146 G C -0.174 174.395 174.900 -0.551 0.000 1.320 146 G CA -0.182 44.696 45.100 -0.371 0.000 0.891 146 G HN 0.491 nan 8.290 nan 0.000 0.573 147 T N 0.242 114.516 114.554 -0.466 0.000 2.859 147 T HA 0.745 5.102 4.350 0.010 0.000 0.281 147 T C -2.218 172.385 174.700 -0.162 0.000 1.005 147 T CA -0.787 61.141 62.100 -0.286 0.000 1.025 147 T CB 2.364 71.114 68.868 -0.197 0.000 0.977 147 T HN 0.748 nan 8.240 nan 0.000 0.458 148 P HA 0.438 nan 4.420 nan 0.000 0.278 148 P C -0.795 176.467 177.300 -0.063 0.000 1.238 148 P CA -0.639 62.370 63.100 -0.151 0.000 0.794 148 P CB 0.920 32.434 31.700 -0.311 0.000 0.955 149 I N 3.300 123.839 120.570 -0.052 0.000 2.321 149 I HA 0.172 4.348 4.170 0.010 0.000 0.291 149 I C 1.415 177.532 176.117 -0.001 0.000 0.998 149 I CA -0.449 60.844 61.300 -0.012 0.000 1.227 149 I CB 1.160 39.155 38.000 -0.008 0.000 1.368 149 I HN 0.229 nan 8.210 nan 0.000 0.466 150 L N 4.971 126.208 121.223 0.024 0.000 2.609 150 L HA 0.219 4.565 4.340 0.010 0.000 0.230 150 L C 1.131 178.027 176.870 0.044 0.000 1.087 150 L CA -0.052 54.810 54.840 0.036 0.000 0.874 150 L CB -0.072 42.026 42.059 0.064 0.000 1.114 150 L HN 0.492 nan 8.230 nan 0.000 0.488 151 K N 1.670 122.094 120.400 0.040 0.000 2.436 151 K HA 0.076 4.402 4.320 0.010 0.000 0.282 151 K C 1.247 177.870 176.600 0.039 0.000 1.044 151 K CA 0.355 56.665 56.287 0.038 0.000 1.028 151 K CB 1.219 33.739 32.500 0.033 0.000 0.919 151 K HN 0.128 nan 8.250 nan 0.000 0.474 152 A N 4.694 127.539 122.820 0.041 0.000 1.870 152 A HA -0.332 3.995 4.320 0.010 0.000 0.219 152 A C 1.890 179.499 177.584 0.042 0.000 1.224 152 A CA 2.192 54.256 52.037 0.044 0.000 0.650 152 A CB -0.848 18.173 19.000 0.034 0.000 0.836 152 A HN 0.987 nan 8.150 nan 0.000 0.454 153 Q N -1.584 118.234 119.800 0.031 0.000 2.439 153 Q HA -0.133 4.214 4.340 0.010 0.000 0.211 153 Q C 0.164 176.182 176.000 0.030 0.000 0.978 153 Q CA 1.498 57.317 55.803 0.027 0.000 0.897 153 Q CB -0.244 28.506 28.738 0.020 0.000 0.956 153 Q HN 0.568 nan 8.270 nan 0.000 0.483 154 D N 0.182 120.601 120.400 0.031 0.000 2.369 154 D HA 0.080 4.726 4.640 0.010 0.000 0.211 154 D C 1.473 177.790 176.300 0.029 0.000 1.077 154 D CA 0.044 54.060 54.000 0.026 0.000 0.842 154 D CB 0.756 41.569 40.800 0.021 0.000 0.947 154 D HN 0.115 nan 8.370 nan 0.000 0.509 155 V N 1.655 121.596 119.914 0.044 0.000 2.307 155 V HA -0.028 4.098 4.120 0.010 0.000 0.245 155 V C -1.622 174.497 176.094 0.041 0.000 1.045 155 V CA 1.251 63.581 62.300 0.049 0.000 1.024 155 V CB -1.131 30.746 31.823 0.090 0.000 0.651 155 V HN 0.209 nan 8.190 nan 0.000 0.449 156 P HA 0.391 nan 4.420 nan 0.000 0.296 156 P C -0.842 176.550 177.300 0.153 0.000 1.310 156 P CA 0.158 63.309 63.100 0.085 0.000 0.900 156 P CB 2.340 34.076 31.700 0.059 0.000 1.111 157 T N 0.325 114.943 114.554 0.107 0.000 2.923 157 T HA 0.301 4.657 4.350 0.010 0.000 0.311 157 T C 0.452 175.129 174.700 -0.040 0.000 1.183 157 T CA -0.631 61.498 62.100 0.049 0.000 1.020 157 T CB 1.169 70.097 68.868 0.099 0.000 1.165 157 T HN 0.249 nan 8.240 nan 0.000 0.482 158 K N 2.280 122.604 120.400 -0.127 0.000 2.404 158 K HA 0.319 4.645 4.320 0.010 0.000 0.194 158 K C 0.558 177.103 176.600 -0.090 0.000 1.023 158 K CA -0.037 56.197 56.287 -0.087 0.000 1.094 158 K CB 0.071 32.520 32.500 -0.085 0.000 0.841 158 K HN 0.470 nan 8.250 nan 0.000 0.523 159 L N 1.552 122.700 121.223 -0.124 0.000 2.461 159 L HA 0.024 4.370 4.340 0.010 0.000 0.272 159 L C 0.247 177.099 176.870 -0.030 0.000 1.197 159 L CA -0.032 54.757 54.840 -0.084 0.000 0.836 159 L CB 0.956 42.962 42.059 -0.088 0.000 1.105 159 L HN -0.009 nan 8.230 nan 0.000 0.477 160 S N 0.884 116.575 115.700 -0.015 0.000 2.537 160 S HA 0.314 4.791 4.470 0.010 0.000 0.275 160 S C 0.405 175.014 174.600 0.014 0.000 1.272 160 S CA -0.703 57.498 58.200 0.001 0.000 1.050 160 S CB 1.414 64.615 63.200 0.002 0.000 0.961 160 S HN 0.773 nan 8.310 nan 0.000 0.496 161 G N 1.413 110.225 108.800 0.021 0.000 2.305 161 G HA2 0.131 4.097 3.960 0.010 0.000 0.243 161 G HA3 0.131 4.097 3.960 0.010 0.000 0.243 161 G C 0.469 175.387 174.900 0.030 0.000 1.288 161 G CA -0.601 44.517 45.100 0.030 0.000 0.901 161 G HN 0.939 nan 8.290 nan 0.000 0.516 162 N N 0.216 118.937 118.700 0.036 0.000 2.200 162 N HA 0.159 4.905 4.740 0.010 0.000 0.224 162 N C 0.282 175.814 175.510 0.037 0.000 1.179 162 N CA -0.474 52.596 53.050 0.034 0.000 0.877 162 N CB 0.634 39.143 38.487 0.036 0.000 1.072 162 N HN 0.418 nan 8.380 nan 0.000 0.519 163 K N 0.730 121.154 120.400 0.041 0.000 2.897 163 K HA 0.309 4.635 4.320 0.010 0.000 0.243 163 K C 0.145 176.772 176.600 0.045 0.000 1.189 163 K CA 0.071 56.384 56.287 0.043 0.000 1.032 163 K CB 0.314 32.845 32.500 0.051 0.000 1.302 163 K HN 0.231 nan 8.250 nan 0.000 0.568 164 G N 2.479 111.302 108.800 0.037 0.000 2.554 164 G HA2 -0.294 3.672 3.960 0.010 0.000 0.253 164 G HA3 -0.294 3.672 3.960 0.010 0.000 0.253 164 G C 0.218 175.139 174.900 0.036 0.000 1.172 164 G CA 0.199 45.321 45.100 0.037 0.000 0.950 164 G HN 0.527 nan 8.290 nan 0.000 0.557 165 E N 1.092 121.316 120.200 0.040 0.000 2.526 165 E HA 0.524 4.880 4.350 0.010 0.000 0.208 165 E C 0.905 177.530 176.600 0.042 0.000 0.997 165 E CA 0.349 56.771 56.400 0.036 0.000 0.961 165 E CB 0.992 30.712 29.700 0.034 0.000 1.030 165 E HN 0.789 nan 8.360 nan 0.000 0.483 166 A N 1.115 123.964 122.820 0.050 0.000 2.293 166 A HA 0.446 4.772 4.320 0.010 0.000 0.302 166 A C 0.018 177.636 177.584 0.058 0.000 1.119 166 A CA -0.454 51.617 52.037 0.057 0.000 0.823 166 A CB 0.960 20.002 19.000 0.069 0.000 1.097 166 A HN 0.029 nan 8.150 nan 0.000 0.491 167 V N 2.770 122.723 119.914 0.064 0.000 2.334 167 V HA 0.372 4.498 4.120 0.010 0.000 0.267 167 V C -0.461 175.682 176.094 0.082 0.000 1.040 167 V CA -0.186 62.155 62.300 0.069 0.000 0.866 167 V CB 0.676 32.544 31.823 0.076 0.000 1.019 167 V HN 0.563 nan 8.190 nan 0.000 0.468 168 V N 3.768 123.730 119.914 0.080 0.000 2.483 168 V HA 0.432 4.558 4.120 0.010 0.000 0.297 168 V C 0.503 176.654 176.094 0.094 0.000 1.027 168 V CA -0.710 61.645 62.300 0.092 0.000 0.855 168 V CB 1.359 33.231 31.823 0.083 0.000 0.995 168 V HN 1.009 nan 8.190 nan 0.000 0.424 169 E N 2.023 122.297 120.200 0.123 0.000 2.269 169 E HA -0.254 4.102 4.350 0.010 0.000 0.223 169 E C 0.251 176.915 176.600 0.106 0.000 1.244 169 E CA 0.513 56.990 56.400 0.129 0.000 0.713 169 E CB -0.371 29.387 29.700 0.098 0.000 1.178 169 E HN 0.965 nan 8.360 nan 0.000 0.370 170 A N 1.400 124.284 122.820 0.106 0.000 2.282 170 A HA 0.448 4.774 4.320 0.010 0.000 0.319 170 A C 0.029 177.670 177.584 0.095 0.000 1.121 170 A CA -0.307 51.779 52.037 0.083 0.000 0.836 170 A CB 1.024 20.062 19.000 0.064 0.000 1.146 170 A HN 0.408 nan 8.150 nan 0.000 0.494 171 E N 0.983 121.228 120.200 0.075 0.000 2.316 171 E HA 0.385 4.741 4.350 0.010 0.000 0.275 171 E C -1.347 175.289 176.600 0.059 0.000 1.029 171 E CA -0.216 56.234 56.400 0.083 0.000 0.871 171 E CB 0.521 30.258 29.700 0.061 0.000 1.022 171 E HN 0.547 nan 8.360 nan 0.000 0.418 172 L N 5.963 127.235 121.223 0.082 0.000 2.404 172 L HA 0.339 4.685 4.340 0.010 0.000 0.272 172 L C -1.291 175.599 176.870 0.033 0.000 0.980 172 L CA -0.949 53.879 54.840 -0.020 0.000 0.836 172 L CB 1.843 43.853 42.059 -0.081 0.000 1.238 172 L HN 0.434 nan 8.230 nan 0.000 0.408 173 V N 5.841 125.778 119.914 0.038 0.000 2.389 173 V HA 0.214 4.340 4.120 0.010 0.000 0.264 173 V C 0.162 176.345 176.094 0.149 0.000 1.049 173 V CA -0.364 62.002 62.300 0.110 0.000 0.932 173 V CB 1.340 33.219 31.823 0.093 0.000 1.011 173 V HN 0.452 nan 8.190 nan 0.000 0.475 174 V N 4.461 124.441 119.914 0.110 0.000 2.334 174 V HA 0.350 4.476 4.120 0.010 0.000 0.281 174 V C 0.509 176.648 176.094 0.075 0.000 1.016 174 V CA -0.437 61.862 62.300 -0.002 0.000 0.832 174 V CB 0.993 32.547 31.823 -0.448 0.000 0.999 174 V HN 0.991 nan 8.190 nan 0.000 0.439 175 D N 4.494 124.919 120.400 0.042 0.000 2.686 175 D HA -0.195 4.451 4.640 0.010 0.000 0.235 175 D C 1.327 177.665 176.300 0.063 0.000 1.160 175 D CA 1.971 55.994 54.000 0.038 0.000 0.645 175 D CB -1.059 39.766 40.800 0.042 0.000 1.039 175 D HN 1.392 nan 8.370 nan 0.000 0.423 176 G N -2.216 106.623 108.800 0.064 0.000 2.205 176 G HA2 -0.281 3.685 3.960 0.010 0.000 0.261 176 G HA3 -0.281 3.685 3.960 0.010 0.000 0.261 176 G C 0.377 175.326 174.900 0.082 0.000 0.980 176 G CA 0.366 45.502 45.100 0.061 0.000 0.632 176 G HN 0.889 nan 8.290 nan 0.000 0.533 177 V N 1.229 121.224 119.914 0.136 0.000 2.483 177 V HA 0.655 4.782 4.120 0.010 0.000 0.295 177 V C 0.503 176.722 176.094 0.209 0.000 1.035 177 V CA -0.345 62.043 62.300 0.146 0.000 0.896 177 V CB 1.868 33.808 31.823 0.195 0.000 0.986 177 V HN 0.276 nan 8.190 nan 0.000 0.447 178 S N 3.964 119.722 115.700 0.098 0.000 2.465 178 S HA 0.455 4.931 4.470 0.010 0.000 0.279 178 S C -0.889 173.772 174.600 0.103 0.000 1.201 178 S CA -0.371 57.901 58.200 0.121 0.000 1.053 178 S CB 0.201 63.434 63.200 0.056 0.000 0.953 178 S HN 0.598 nan 8.310 nan 0.000 0.488 179 W N 2.020 123.358 121.300 0.063 0.000 2.736 179 W HA 0.465 5.131 4.660 0.011 0.000 0.355 179 W C 0.259 176.841 176.519 0.105 0.000 1.102 179 W CA -0.869 56.550 57.345 0.123 0.000 1.164 179 W CB 0.922 30.515 29.460 0.221 0.000 1.422 179 W HN 0.480 nan 8.180 nan 0.000 0.572 180 N N 0.808 119.739 118.700 0.385 0.000 2.372 180 N HA 0.616 5.362 4.740 0.010 0.000 0.291 180 N C -1.253 174.437 175.510 0.301 0.000 1.024 180 N CA -0.558 52.651 53.050 0.266 0.000 0.873 180 N CB 1.873 40.479 38.487 0.199 0.000 1.206 180 N HN 0.237 nan 8.380 nan 0.000 0.486 181 V N -0.649 119.405 119.914 0.232 0.000 3.130 181 V HA 0.703 4.829 4.120 0.010 0.000 0.310 181 V C -0.511 175.682 176.094 0.165 0.000 1.158 181 V CA -0.532 61.887 62.300 0.200 0.000 1.029 181 V CB 1.965 33.914 31.823 0.210 0.000 1.057 181 V HN 0.449 nan 8.190 nan 0.000 0.436 182 T N 1.465 116.101 114.554 0.136 0.000 2.861 182 T HA 0.586 4.942 4.350 0.010 0.000 0.287 182 T C -0.721 174.030 174.700 0.086 0.000 1.003 182 T CA -0.206 61.968 62.100 0.122 0.000 0.977 182 T CB 1.153 70.112 68.868 0.151 0.000 0.996 182 T HN 1.023 nan 8.240 nan 0.000 0.448 183 C N 3.286 122.643 119.300 0.095 0.000 2.351 183 C HA 0.905 5.371 4.460 0.010 0.000 0.326 183 C C 0.115 175.136 174.990 0.051 0.000 1.272 183 C CA -0.821 58.252 59.018 0.091 0.000 1.650 183 C CB 0.204 28.045 27.740 0.170 0.000 2.257 183 C HN 0.805 nan 8.230 nan 0.000 0.505 184 V N 2.537 122.467 119.914 0.027 0.000 3.012 184 V HA 0.865 4.991 4.120 0.010 0.000 0.307 184 V C -0.684 175.430 176.094 0.034 0.000 1.166 184 V CA -0.009 62.288 62.300 -0.004 0.000 0.974 184 V CB 2.205 33.977 31.823 -0.084 0.000 1.040 184 V HN 0.899 nan 8.190 nan 0.000 0.428 185 S N 6.231 121.939 115.700 0.015 0.000 2.501 185 S HA 0.730 5.207 4.470 0.010 0.000 0.301 185 S C -0.104 174.502 174.600 0.009 0.000 1.096 185 S CA -0.800 57.425 58.200 0.041 0.000 1.063 185 S CB 1.605 64.810 63.200 0.007 0.000 1.042 185 S HN 0.835 nan 8.310 nan 0.000 0.494 186 M N 4.005 123.639 119.600 0.056 0.000 2.785 186 M HA 0.297 4.783 4.480 0.010 0.000 0.374 186 M C 1.179 177.467 176.300 -0.020 0.000 1.221 186 M CA 0.459 55.746 55.300 -0.022 0.000 0.912 186 M CB -0.278 32.298 32.600 -0.040 0.000 1.355 186 M HN 1.088 nan 8.290 nan 0.000 0.513 187 G N 1.603 110.390 108.800 -0.021 0.000 2.604 187 G HA2 -0.235 3.731 3.960 0.010 0.000 0.205 187 G HA3 -0.235 3.731 3.960 0.010 0.000 0.205 187 G C 0.078 174.955 174.900 -0.039 0.000 1.186 187 G CA -0.026 45.052 45.100 -0.037 0.000 0.753 187 G HN 0.529 nan 8.290 nan 0.000 0.526 188 N N 2.730 121.405 118.700 -0.041 0.000 2.489 188 N HA 0.648 5.394 4.740 0.010 0.000 0.284 188 N C -2.915 172.466 175.510 -0.215 0.000 1.158 188 N CA -2.104 50.872 53.050 -0.123 0.000 0.965 188 N CB 1.859 40.256 38.487 -0.151 0.000 1.195 188 N HN 0.381 nan 8.380 nan 0.000 0.506 189 P HA 0.213 nan 4.420 nan 0.000 0.279 189 P C -1.026 175.895 177.300 -0.631 0.000 1.239 189 P CA 0.223 63.137 63.100 -0.310 0.000 0.789 189 P CB 0.729 32.311 31.700 -0.196 0.000 0.933 190 H N 0.707 119.663 119.070 -0.190 0.000 2.771 190 H HA 0.258 4.820 4.556 0.010 0.000 0.361 190 H C -0.668 174.500 175.328 -0.266 0.000 1.108 190 H CA -0.422 55.485 56.048 -0.236 0.000 1.201 190 H CB 2.016 31.665 29.762 -0.188 0.000 1.681 190 H HN 0.452 nan 8.280 nan 0.000 0.534 191 C N 5.783 124.932 119.300 -0.252 0.000 2.321 191 C HA 0.554 5.021 4.460 0.010 0.000 0.323 191 C C -0.554 174.264 174.990 -0.286 0.000 1.191 191 C CA -0.529 58.337 59.018 -0.253 0.000 1.455 191 C CB -1.801 25.687 27.740 -0.420 0.000 2.083 191 C HN 0.537 nan 8.230 nan 0.000 0.442 192 I N 4.926 125.373 120.570 -0.205 0.000 2.392 192 I HA 0.605 4.781 4.170 0.010 0.000 0.295 192 I C 0.602 176.547 176.117 -0.285 0.000 0.985 192 I CA 0.355 61.462 61.300 -0.322 0.000 1.221 192 I CB 1.940 39.785 38.000 -0.258 0.000 1.366 192 I HN 0.615 nan 8.210 nan 0.000 0.467 193 T N 4.827 119.110 114.554 -0.452 0.000 2.912 193 T HA 0.552 4.909 4.350 0.010 0.000 0.299 193 T C -0.324 174.216 174.700 -0.267 0.000 1.052 193 T CA -0.244 61.754 62.100 -0.170 0.000 0.996 193 T CB 0.535 69.414 68.868 0.019 0.000 1.070 193 T HN 0.303 nan 8.240 nan 0.000 0.465 194 F N 2.677 122.709 119.950 0.136 0.000 2.654 194 F HA 0.612 5.145 4.527 0.011 0.000 0.303 194 F C 1.374 177.268 175.800 0.156 0.000 1.099 194 F CA 0.150 58.225 58.000 0.125 0.000 1.270 194 F CB 0.965 40.012 39.000 0.078 0.000 1.024 194 F HN 0.952 nan 8.300 nan 0.000 0.548 195 G N 0.070 109.088 108.800 0.362 0.000 2.359 195 G HA2 0.078 4.044 3.960 0.010 0.000 0.314 195 G HA3 0.078 4.044 3.960 0.010 0.000 0.314 195 G C -1.293 173.673 174.900 0.111 0.000 1.364 195 G CA -1.365 43.867 45.100 0.219 0.000 0.978 195 G HN -0.056 nan 8.290 nan 0.000 0.615 196 K N 0.132 120.370 120.400 -0.271 0.000 2.219 196 K HA 0.327 4.653 4.320 0.010 0.000 0.258 196 K C 0.616 177.140 176.600 -0.126 0.000 1.008 196 K CA -0.455 55.572 56.287 -0.435 0.000 0.928 196 K CB 0.914 32.991 32.500 -0.706 0.000 0.983 196 K HN 0.546 nan 8.250 nan 0.000 0.484 197 K N 0.694 121.052 120.400 -0.070 0.000 2.447 197 K HA -0.029 4.297 4.320 0.010 0.000 0.281 197 K C 0.467 177.046 176.600 -0.034 0.000 1.031 197 K CA 0.893 57.178 56.287 -0.004 0.000 1.019 197 K CB 0.062 32.576 32.500 0.024 0.000 0.918 197 K HN 0.778 nan 8.250 nan 0.000 0.476 198 G N 2.624 111.417 108.800 -0.013 0.000 2.179 198 G HA2 -0.241 3.725 3.960 0.010 0.000 0.257 198 G HA3 -0.241 3.725 3.960 0.010 0.000 0.257 198 G C 0.231 175.110 174.900 -0.036 0.000 1.010 198 G CA 0.197 45.286 45.100 -0.019 0.000 0.736 198 G HN 0.929 nan 8.290 nan 0.000 0.513 199 G N -0.532 108.240 108.800 -0.048 0.000 2.597 199 G HA2 0.847 4.813 3.960 0.010 0.000 0.317 199 G HA3 0.847 4.813 3.960 0.010 0.000 0.317 199 G C -1.374 173.508 174.900 -0.029 0.000 1.230 199 G CA -0.444 44.618 45.100 -0.063 0.000 0.996 199 G HN 0.340 nan 8.290 nan 0.000 0.490 200 P HA 0.253 nan 4.420 nan 0.000 0.279 200 P C -0.510 176.804 177.300 0.023 0.000 1.282 200 P CA -0.743 62.356 63.100 -0.000 0.000 0.788 200 P CB 0.895 32.592 31.700 -0.005 0.000 1.139 201 N N -0.544 118.181 118.700 0.041 0.000 2.340 201 N HA 0.140 4.886 4.740 0.010 0.000 0.236 201 N C 0.134 175.688 175.510 0.073 0.000 1.296 201 N CA 0.009 53.105 53.050 0.076 0.000 0.896 201 N CB 0.009 38.538 38.487 0.071 0.000 1.127 201 N HN 0.329 nan 8.380 nan 0.000 0.442 202 L N 1.103 122.391 121.223 0.108 0.000 2.343 202 L HA 0.322 4.668 4.340 0.010 0.000 0.275 202 L C 0.781 177.694 176.870 0.072 0.000 1.056 202 L CA -0.541 54.359 54.840 0.100 0.000 0.804 202 L CB 0.852 43.007 42.059 0.160 0.000 1.203 202 L HN 0.146 nan 8.230 nan 0.000 0.440 203 K N 2.493 122.922 120.400 0.049 0.000 2.459 203 K HA 0.167 4.493 4.320 0.010 0.000 0.218 203 K C 0.903 177.516 176.600 0.022 0.000 1.067 203 K CA -0.240 56.065 56.287 0.030 0.000 1.045 203 K CB 1.301 33.811 32.500 0.018 0.000 1.623 203 K HN 0.419 nan 8.250 nan 0.000 0.509 204 V N 1.034 120.967 119.914 0.031 0.000 2.311 204 V HA -0.322 3.804 4.120 0.010 0.000 0.256 204 V C 1.346 177.427 176.094 -0.021 0.000 1.077 204 V CA 2.047 64.356 62.300 0.015 0.000 1.067 204 V CB -0.163 31.682 31.823 0.036 0.000 0.659 204 V HN 0.572 nan 8.190 nan 0.000 0.451 205 D N -0.569 119.826 120.400 -0.010 0.000 2.350 205 D HA -0.092 4.554 4.640 0.010 0.000 0.216 205 D C 1.563 177.849 176.300 -0.024 0.000 0.968 205 D CA 0.791 54.781 54.000 -0.016 0.000 0.894 205 D CB -0.212 40.585 40.800 -0.005 0.000 0.909 205 D HN 0.504 nan 8.370 nan 0.000 0.520 206 D N -0.148 120.239 120.400 -0.023 0.000 2.349 206 D HA 0.060 4.706 4.640 0.010 0.000 0.215 206 D C 0.826 177.102 176.300 -0.041 0.000 1.016 206 D CA 0.005 53.992 54.000 -0.022 0.000 0.870 206 D CB 0.660 41.455 40.800 -0.009 0.000 0.917 206 D HN 0.224 nan 8.370 nan 0.000 0.524 207 L N 0.831 122.007 121.223 -0.078 0.000 2.436 207 L HA 0.159 4.506 4.340 0.010 0.000 0.265 207 L C 0.876 177.665 176.870 -0.136 0.000 1.168 207 L CA -0.142 54.616 54.840 -0.136 0.000 0.815 207 L CB 0.599 42.474 42.059 -0.307 0.000 1.109 207 L HN -0.185 nan 8.230 nan 0.000 0.462 208 N N 2.038 120.658 118.700 -0.135 0.000 2.817 208 N HA 0.214 4.960 4.740 0.010 0.000 0.234 208 N C 1.001 176.398 175.510 -0.188 0.000 1.066 208 N CA -0.346 52.635 53.050 -0.115 0.000 0.926 208 N CB 0.558 39.001 38.487 -0.073 0.000 1.176 208 N HN 0.647 nan 8.380 nan 0.000 0.506 209 L N 3.101 124.205 121.223 -0.199 0.000 1.989 209 L HA -0.090 4.256 4.340 0.010 0.000 0.211 209 L C -0.498 176.117 176.870 -0.425 0.000 1.071 209 L CA 1.390 56.078 54.840 -0.254 0.000 0.749 209 L CB -1.457 40.604 42.059 0.005 0.000 0.890 209 L HN 0.514 nan 8.230 nan 0.000 0.431 210 P HA -0.188 nan 4.420 nan 0.000 0.226 210 P C 1.173 178.250 177.300 -0.372 0.000 1.146 210 P CA 1.419 64.302 63.100 -0.363 0.000 0.773 210 P CB 0.093 31.784 31.700 -0.015 0.000 0.772 211 E N -0.347 119.684 120.200 -0.281 0.000 2.110 211 E HA -0.006 4.351 4.350 0.010 0.000 0.193 211 E C 1.826 178.308 176.600 -0.196 0.000 0.950 211 E CA 0.293 56.583 56.400 -0.183 0.000 0.840 211 E CB -0.362 29.279 29.700 -0.098 0.000 0.809 211 E HN 0.105 nan 8.360 nan 0.000 0.465 212 I N 0.820 121.266 120.570 -0.206 0.000 2.480 212 I HA 0.049 4.225 4.170 0.010 0.000 0.251 212 I C 2.062 178.103 176.117 -0.127 0.000 1.124 212 I CA 1.429 62.675 61.300 -0.090 0.000 1.444 212 I CB -0.522 37.455 38.000 -0.038 0.000 1.098 212 I HN 0.120 nan 8.210 nan 0.000 0.428 213 G N 1.549 110.051 108.800 -0.496 0.000 2.553 213 G HA2 -0.241 3.725 3.960 0.010 0.000 0.218 213 G HA3 -0.241 3.725 3.960 0.010 0.000 0.218 213 G C -0.422 174.057 174.900 -0.702 0.000 1.195 213 G CA 1.195 45.782 45.100 -0.855 0.000 0.779 213 G HN 0.316 nan 8.290 nan 0.000 0.577 214 P HA -0.046 nan 4.420 nan 0.000 0.218 214 P C 1.624 178.999 177.300 0.125 0.000 1.146 214 P CA 1.346 64.424 63.100 -0.035 0.000 0.813 214 P CB -0.013 31.692 31.700 0.008 0.000 0.778 215 K N -2.159 118.270 120.400 0.048 0.000 2.217 215 K HA -0.048 4.279 4.320 0.010 0.000 0.202 215 K C 1.698 178.355 176.600 0.095 0.000 1.051 215 K CA 1.108 57.431 56.287 0.061 0.000 0.952 215 K CB -0.391 32.102 32.500 -0.011 0.000 0.736 215 K HN 0.171 nan 8.250 nan 0.000 0.453 216 F N 1.339 121.300 119.950 0.017 0.000 2.179 216 F HA -0.033 4.500 4.527 0.010 0.000 0.292 216 F C 2.522 178.370 175.800 0.080 0.000 1.089 216 F CA 0.881 58.905 58.000 0.040 0.000 1.295 216 F CB -0.231 38.695 39.000 -0.123 0.000 1.041 216 F HN 0.047 nan 8.300 nan 0.000 0.487 217 E N -0.309 120.030 120.200 0.233 0.000 2.070 217 E HA -0.249 4.108 4.350 0.010 0.000 0.197 217 E C 1.160 177.697 176.600 -0.106 0.000 1.004 217 E CA 1.642 58.058 56.400 0.027 0.000 0.805 217 E CB -0.155 29.571 29.700 0.042 0.000 0.744 217 E HN 0.451 nan 8.360 nan 0.000 0.451 218 H N -1.186 118.008 119.070 0.206 0.000 2.505 218 H HA 0.081 4.643 4.556 0.010 0.000 0.289 218 H C -0.338 175.079 175.328 0.149 0.000 1.052 218 H CA -0.098 56.042 56.048 0.153 0.000 1.156 218 H CB -0.420 29.399 29.762 0.095 0.000 1.507 218 H HN 0.237 nan 8.280 nan 0.000 0.548 219 H N 2.176 121.376 119.070 0.217 0.000 2.897 219 H HA -0.057 4.505 4.556 0.010 0.000 0.347 219 H C 1.572 176.950 175.328 0.083 0.000 1.068 219 H CA 0.458 56.586 56.048 0.133 0.000 1.426 219 H CB 1.007 30.864 29.762 0.158 0.000 1.410 219 H HN 0.454 nan 8.280 nan 0.000 0.597 220 E N 3.765 123.841 120.200 -0.207 0.000 2.333 220 E HA -0.176 4.181 4.350 0.010 0.000 0.198 220 E C 0.852 177.447 176.600 -0.009 0.000 1.007 220 E CA 0.814 57.163 56.400 -0.084 0.000 0.845 220 E CB 0.016 29.615 29.700 -0.168 0.000 0.766 220 E HN 0.580 nan 8.360 nan 0.000 0.507 221 M N 0.368 120.019 119.600 0.085 0.000 2.618 221 M HA 0.159 4.645 4.480 0.010 0.000 0.240 221 M C -0.396 175.535 176.300 -0.614 0.000 1.123 221 M CA 0.441 55.560 55.300 -0.302 0.000 1.060 221 M CB -0.322 31.962 32.600 -0.527 0.000 1.535 221 M HN 0.026 nan 8.290 nan 0.000 0.507 222 F N -0.031 119.982 119.950 0.106 0.000 2.564 222 F HA 0.365 4.899 4.527 0.011 0.000 0.368 222 F C -1.723 174.101 175.800 0.041 0.000 1.127 222 F CA -2.458 55.573 58.000 0.051 0.000 1.170 222 F CB 0.518 39.542 39.000 0.040 0.000 1.397 222 F HN -0.047 nan 8.300 nan 0.000 0.493 223 P HA -0.196 nan 4.420 nan 0.000 0.217 223 P C 0.987 178.343 177.300 0.093 0.000 1.148 223 P CA 1.472 64.627 63.100 0.092 0.000 0.828 223 P CB 0.389 32.124 31.700 0.058 0.000 0.783 224 A N -1.802 121.079 122.820 0.101 0.000 2.574 224 A HA 0.258 4.584 4.320 0.010 0.000 0.283 224 A C 0.127 177.738 177.584 0.045 0.000 1.270 224 A CA -0.338 51.734 52.037 0.059 0.000 0.945 224 A CB -0.408 18.612 19.000 0.032 0.000 1.127 224 A HN -0.023 nan 8.150 nan 0.000 0.522 225 R N -2.112 118.443 120.500 0.091 0.000 3.917 225 R HA -0.125 4.221 4.340 0.010 0.000 0.464 225 R C -0.197 176.065 176.300 -0.064 0.000 0.241 225 R CA 0.839 56.959 56.100 0.033 0.000 1.459 225 R CB -1.624 28.641 30.300 -0.057 0.000 1.084 225 R HN 0.587 nan 8.270 nan 0.000 0.525 226 T N -0.731 113.706 114.554 -0.196 0.000 2.802 226 T HA 0.348 4.704 4.350 0.010 0.000 0.311 226 T C -1.491 173.020 174.700 -0.316 0.000 1.405 226 T CA -0.851 61.024 62.100 -0.375 0.000 1.016 226 T CB 1.511 69.869 68.868 -0.850 0.000 1.352 226 T HN 0.498 nan 8.240 nan 0.000 0.498 227 N N 1.562 120.037 118.700 -0.375 0.000 2.509 227 N HA 0.536 5.282 4.740 0.010 0.000 0.287 227 N C -0.960 174.401 175.510 -0.250 0.000 1.121 227 N CA -0.212 52.680 53.050 -0.262 0.000 0.977 227 N CB 1.736 40.048 38.487 -0.293 0.000 1.167 227 N HN 0.588 nan 8.380 nan 0.000 0.476 228 T N 1.151 115.593 114.554 -0.187 0.000 2.879 228 T HA 0.278 4.634 4.350 0.010 0.000 0.290 228 T C -0.708 173.741 174.700 -0.419 0.000 0.993 228 T CA -0.904 60.953 62.100 -0.406 0.000 0.975 228 T CB 1.561 70.084 68.868 -0.574 0.000 0.981 228 T HN 0.392 nan 8.240 nan 0.000 0.439 229 E N 2.901 122.775 120.200 -0.542 0.000 2.210 229 E HA 0.460 4.816 4.350 0.010 0.000 0.266 229 E C -1.361 174.854 176.600 -0.642 0.000 0.883 229 E CA -0.884 55.273 56.400 -0.404 0.000 0.761 229 E CB 1.464 31.025 29.700 -0.231 0.000 1.156 229 E HN 0.406 nan 8.360 nan 0.000 0.412 230 F N 1.083 120.888 119.950 -0.242 0.000 2.408 230 F HA 0.423 4.956 4.527 0.010 0.000 0.344 230 F C 0.160 175.839 175.800 -0.201 0.000 1.112 230 F CA -0.851 57.015 58.000 -0.223 0.000 1.096 230 F CB 1.620 40.532 39.000 -0.146 0.000 1.129 230 F HN 0.148 nan 8.300 nan 0.000 0.486 231 V N 2.092 121.919 119.914 -0.145 0.000 2.823 231 V HA 0.529 4.655 4.120 0.010 0.000 0.312 231 V C -0.776 175.349 176.094 0.052 0.000 1.072 231 V CA -1.064 61.155 62.300 -0.135 0.000 0.937 231 V CB 2.097 33.670 31.823 -0.418 0.000 1.013 231 V HN 0.774 nan 8.190 nan 0.000 0.430 232 E N 2.582 122.839 120.200 0.096 0.000 2.241 232 E HA 0.622 4.978 4.350 0.010 0.000 0.263 232 E C -1.608 175.058 176.600 0.110 0.000 0.882 232 E CA -0.728 55.750 56.400 0.130 0.000 0.769 232 E CB 2.127 31.872 29.700 0.074 0.000 1.185 232 E HN 0.334 nan 8.360 nan 0.000 0.415 233 V N 5.548 125.552 119.914 0.151 0.000 2.508 233 V HA 0.035 4.161 4.120 0.010 0.000 0.281 233 V C 1.067 177.182 176.094 0.035 0.000 1.041 233 V CA -0.008 62.351 62.300 0.098 0.000 1.016 233 V CB 0.715 32.592 31.823 0.090 0.000 0.984 233 V HN 0.839 nan 8.190 nan 0.000 0.478 234 L N 3.510 124.726 121.223 -0.012 0.000 2.357 234 L HA 0.240 4.586 4.340 0.010 0.000 0.211 234 L C 0.936 177.841 176.870 0.059 0.000 1.075 234 L CA 0.723 55.550 54.840 -0.022 0.000 0.830 234 L CB 0.449 42.391 42.059 -0.195 0.000 0.996 234 L HN 0.856 nan 8.230 nan 0.000 0.467 235 S N -1.892 113.863 115.700 0.091 0.000 2.636 235 S HA 0.304 4.781 4.470 0.010 0.000 0.268 235 S C 0.055 174.712 174.600 0.096 0.000 1.159 235 S CA -0.882 57.379 58.200 0.101 0.000 0.815 235 S CB 1.187 64.468 63.200 0.134 0.000 1.130 235 S HN 0.040 nan 8.310 nan 0.000 0.471 236 R N 0.759 121.303 120.500 0.073 0.000 2.357 236 R HA 0.080 4.426 4.340 0.010 0.000 0.202 236 R C 0.860 177.211 176.300 0.085 0.000 1.047 236 R CA 1.074 57.213 56.100 0.064 0.000 1.034 236 R CB -0.317 30.009 30.300 0.043 0.000 0.875 236 R HN 0.783 nan 8.270 nan 0.000 0.473 237 S N -1.662 114.103 115.700 0.109 0.000 3.009 237 S HA 0.089 4.565 4.470 0.010 0.000 0.254 237 S C -0.543 174.164 174.600 0.179 0.000 1.004 237 S CA -0.703 57.566 58.200 0.115 0.000 1.119 237 S CB 0.264 63.509 63.200 0.075 0.000 1.075 237 S HN 0.253 nan 8.310 nan 0.000 0.618 238 H N 0.803 119.907 119.070 0.057 0.000 3.181 238 H HA 0.648 5.210 4.556 0.010 0.000 0.331 238 H C -1.583 173.786 175.328 0.069 0.000 0.988 238 H CA -0.724 55.358 56.048 0.057 0.000 1.449 238 H CB 0.583 30.373 29.762 0.047 0.000 1.749 238 H HN 0.333 nan 8.280 nan 0.000 0.501 239 L N 4.012 125.274 121.223 0.065 0.000 2.362 239 L HA 0.532 4.878 4.340 0.010 0.000 0.271 239 L C -0.149 176.675 176.870 -0.075 0.000 1.002 239 L CA -0.928 53.909 54.840 -0.004 0.000 0.818 239 L CB 2.299 44.412 42.059 0.090 0.000 1.298 239 L HN 0.402 nan 8.230 nan 0.000 0.420 240 K N 3.347 123.698 120.400 -0.082 0.000 2.207 240 K HA 0.815 5.141 4.320 0.010 0.000 0.255 240 K C -1.047 175.546 176.600 -0.012 0.000 0.941 240 K CA -0.620 55.631 56.287 -0.061 0.000 0.825 240 K CB 1.801 34.253 32.500 -0.080 0.000 1.119 240 K HN 0.625 nan 8.250 nan 0.000 0.430 241 M N 0.691 120.291 119.600 0.001 0.000 2.721 241 M HA 0.561 5.048 4.480 0.010 0.000 0.271 241 M C -1.634 174.686 176.300 0.033 0.000 1.259 241 M CA -0.666 54.640 55.300 0.010 0.000 0.835 241 M CB 1.970 34.557 32.600 -0.022 0.000 1.689 241 M HN 0.442 nan 8.290 nan 0.000 0.470 242 R N 0.344 120.888 120.500 0.073 0.000 2.698 242 R HA 0.914 5.261 4.340 0.010 0.000 0.275 242 R C -1.914 174.485 176.300 0.164 0.000 1.001 242 R CA -1.109 55.048 56.100 0.096 0.000 0.896 242 R CB 2.855 33.199 30.300 0.074 0.000 1.218 242 R HN 0.774 nan 8.270 nan 0.000 0.462 243 V N 2.390 122.389 119.914 0.141 0.000 2.925 243 V HA 0.583 4.709 4.120 0.010 0.000 0.311 243 V C -1.653 174.561 176.094 0.201 0.000 1.104 243 V CA -0.655 61.732 62.300 0.145 0.000 0.954 243 V CB 2.458 34.303 31.823 0.036 0.000 1.022 243 V HN 0.821 nan 8.190 nan 0.000 0.427 244 W N 6.506 127.830 121.300 0.040 0.000 2.338 244 W HA 0.535 5.202 4.660 0.011 0.000 0.315 244 W C -0.483 176.013 176.519 -0.040 0.000 1.005 244 W CA -0.511 56.845 57.345 0.018 0.000 1.380 244 W CB 1.485 30.983 29.460 0.065 0.000 1.235 244 W HN 0.734 nan 8.180 nan 0.000 0.409 245 E N 3.397 123.335 120.200 -0.437 0.000 2.349 245 E HA 0.137 4.493 4.350 0.010 0.000 0.265 245 E C 0.081 176.448 176.600 -0.387 0.000 1.064 245 E CA -0.611 55.595 56.400 -0.323 0.000 0.886 245 E CB 1.586 31.136 29.700 -0.250 0.000 1.036 245 E HN 0.317 nan 8.360 nan 0.000 0.413 246 R N 0.878 121.239 120.500 -0.232 0.000 2.449 246 R HA 0.066 4.413 4.340 0.010 0.000 0.296 246 R C 0.725 176.924 176.300 -0.168 0.000 1.047 246 R CA 0.984 56.973 56.100 -0.186 0.000 1.018 246 R CB -0.065 30.137 30.300 -0.163 0.000 0.962 246 R HN 0.813 nan 8.270 nan 0.000 0.428 247 G N 2.459 111.178 108.800 -0.136 0.000 2.212 247 G HA2 -0.359 3.607 3.960 0.010 0.000 0.267 247 G HA3 -0.359 3.607 3.960 0.010 0.000 0.267 247 G C 0.407 175.227 174.900 -0.133 0.000 1.002 247 G CA 0.634 45.681 45.100 -0.088 0.000 0.729 247 G HN 0.862 nan 8.290 nan 0.000 0.517 248 A N -1.911 120.755 122.820 -0.256 0.000 2.591 248 A HA 0.699 5.026 4.320 0.010 0.000 0.204 248 A C 2.087 179.406 177.584 -0.440 0.000 1.410 248 A CA 1.561 53.440 52.037 -0.263 0.000 1.065 248 A CB 0.104 18.986 19.000 -0.196 0.000 1.362 248 A HN 2.488 nan 8.150 nan 0.000 0.566 249 G N -0.046 108.261 108.800 -0.821 0.000 2.553 249 G HA2 0.267 4.233 3.960 0.010 0.000 0.242 249 G HA3 0.267 4.233 3.960 0.010 0.000 0.242 249 G C 0.408 174.675 174.900 -1.056 0.000 1.277 249 G CA -0.187 44.026 45.100 -1.478 0.000 0.910 249 G HN 1.823 nan 8.290 nan 0.000 0.576 250 A N 1.011 123.468 122.820 -0.606 0.000 2.539 250 A HA 0.693 5.019 4.320 0.010 0.000 0.306 250 A C 0.985 178.501 177.584 -0.113 0.000 1.392 250 A CA 1.289 53.264 52.037 -0.103 0.000 1.060 250 A CB -0.749 18.363 19.000 0.187 0.000 1.134 250 A HN 2.149 nan 8.150 nan 0.000 0.542 251 T N -0.114 114.365 114.554 -0.124 0.000 2.912 251 T HA 0.510 4.866 4.350 0.010 0.000 0.280 251 T C 0.982 175.652 174.700 -0.050 0.000 0.989 251 T CA -0.726 61.312 62.100 -0.104 0.000 0.995 251 T CB 0.691 69.487 68.868 -0.119 0.000 1.077 251 T HN 0.298 nan 8.240 nan 0.000 0.531 252 L N 0.434 121.627 121.223 -0.049 0.000 2.492 252 L HA 0.417 4.763 4.340 0.010 0.000 0.223 252 L C 1.124 177.997 176.870 0.004 0.000 1.132 252 L CA 0.359 55.187 54.840 -0.022 0.000 0.850 252 L CB -0.505 41.535 42.059 -0.033 0.000 0.966 252 L HN 0.965 nan 8.230 nan 0.000 0.454 253 A N -1.598 121.226 122.820 0.007 0.000 2.583 253 A HA 0.515 4.842 4.320 0.010 0.000 0.292 253 A C -1.813 175.795 177.584 0.039 0.000 1.045 253 A CA -0.590 51.466 52.037 0.032 0.000 0.672 253 A CB 1.269 20.304 19.000 0.058 0.000 1.283 253 A HN -0.085 nan 8.150 nan 0.000 0.419 254 C N 1.168 120.489 119.300 0.036 0.000 2.620 254 C HA 0.612 5.078 4.460 0.010 0.000 0.356 254 C C 1.492 176.491 174.990 0.015 0.000 1.082 254 C CA 0.280 59.323 59.018 0.042 0.000 1.293 254 C CB 0.380 28.139 27.740 0.031 0.000 1.836 254 C HN 1.658 nan 8.230 nan 0.000 0.453 255 G N 2.937 111.752 108.800 0.027 0.000 2.433 255 G HA2 -0.172 3.795 3.960 0.010 0.000 0.216 255 G HA3 -0.172 3.795 3.960 0.010 0.000 0.216 255 G C 1.605 176.465 174.900 -0.068 0.000 1.186 255 G CA 1.955 47.049 45.100 -0.009 0.000 0.779 255 G HN 0.942 nan 8.290 nan 0.000 0.543 256 T N -0.929 113.587 114.554 -0.064 0.000 2.833 256 T HA 0.045 4.401 4.350 0.010 0.000 0.269 256 T C 2.413 176.856 174.700 -0.429 0.000 1.054 256 T CA 1.621 63.633 62.100 -0.148 0.000 1.135 256 T CB -0.574 68.318 68.868 0.039 0.000 0.869 256 T HN 0.267 nan 8.240 nan 0.000 0.466 257 G N 1.069 109.683 108.800 -0.310 0.000 2.422 257 G HA2 0.144 4.110 3.960 0.010 0.000 0.218 257 G HA3 0.144 4.110 3.960 0.010 0.000 0.218 257 G C 1.855 176.578 174.900 -0.296 0.000 1.140 257 G CA 0.615 45.469 45.100 -0.411 0.000 0.775 257 G HN 0.724 nan 8.290 nan 0.000 0.545 258 A N -0.162 122.553 122.820 -0.176 0.000 1.968 258 A HA 0.008 4.334 4.320 0.010 0.000 0.217 258 A C 2.527 180.027 177.584 -0.139 0.000 1.169 258 A CA 1.602 53.571 52.037 -0.114 0.000 0.638 258 A CB -0.797 18.174 19.000 -0.049 0.000 0.812 258 A HN 0.403 nan 8.150 nan 0.000 0.446 259 C N -1.091 118.095 119.300 -0.190 0.000 2.453 259 C HA 0.112 4.579 4.460 0.010 0.000 0.277 259 C C 3.313 178.132 174.990 -0.285 0.000 1.262 259 C CA 0.745 59.639 59.018 -0.205 0.000 1.718 259 C CB -1.219 26.392 27.740 -0.215 0.000 2.031 259 C HN 0.702 nan 8.230 nan 0.000 0.480 260 A N 1.366 123.957 122.820 -0.383 0.000 1.933 260 A HA -0.089 4.237 4.320 0.010 0.000 0.218 260 A C 1.991 179.421 177.584 -0.257 0.000 1.175 260 A CA 1.974 53.783 52.037 -0.381 0.000 0.628 260 A CB -0.606 18.058 19.000 -0.559 0.000 0.814 260 A HN 0.677 nan 8.150 nan 0.000 0.444 261 L N -2.194 118.898 121.223 -0.218 0.000 2.217 261 L HA 0.054 4.400 4.340 0.010 0.000 0.211 261 L C 1.938 178.803 176.870 -0.008 0.000 1.107 261 L CA 1.364 56.128 54.840 -0.127 0.000 0.783 261 L CB -1.077 40.886 42.059 -0.160 0.000 0.919 261 L HN -0.002 nan 8.230 nan 0.000 0.442 262 V N -0.464 119.425 119.914 -0.042 0.000 2.453 262 V HA -0.172 3.954 4.120 0.010 0.000 0.247 262 V C 2.627 178.730 176.094 0.016 0.000 1.048 262 V CA 1.502 63.822 62.300 0.033 0.000 1.049 262 V CB -0.099 31.744 31.823 0.033 0.000 0.672 262 V HN 0.368 nan 8.190 nan 0.000 0.457 263 V N 0.435 120.234 119.914 -0.192 0.000 2.295 263 V HA -0.281 3.845 4.120 0.010 0.000 0.246 263 V C 2.719 178.763 176.094 -0.084 0.000 1.049 263 V CA 2.187 64.237 62.300 -0.417 0.000 1.024 263 V CB -1.071 30.308 31.823 -0.740 0.000 0.648 263 V HN 0.564 nan 8.190 nan 0.000 0.447 264 A N -0.162 122.652 122.820 -0.010 0.000 1.902 264 A HA -0.118 4.208 4.320 0.010 0.000 0.217 264 A C 2.416 180.144 177.584 0.239 0.000 1.181 264 A CA 2.082 54.203 52.037 0.139 0.000 0.623 264 A CB -0.791 18.311 19.000 0.170 0.000 0.818 264 A HN 0.586 nan 8.150 nan 0.000 0.443 265 A N -0.640 122.358 122.820 0.296 0.000 1.933 265 A HA 0.009 4.335 4.320 0.010 0.000 0.218 265 A C 2.236 179.866 177.584 0.077 0.000 1.175 265 A CA 1.814 53.959 52.037 0.181 0.000 0.628 265 A CB -0.824 18.324 19.000 0.248 0.000 0.814 265 A HN 0.369 nan 8.150 nan 0.000 0.444 266 V N 0.058 120.075 119.914 0.171 0.000 2.307 266 V HA -0.223 3.903 4.120 0.010 0.000 0.245 266 V C 2.544 178.743 176.094 0.175 0.000 1.045 266 V CA 1.829 64.255 62.300 0.209 0.000 1.024 266 V CB -0.748 31.330 31.823 0.425 0.000 0.651 266 V HN 0.574 nan 8.190 nan 0.000 0.449 267 L N -0.245 121.105 121.223 0.212 0.000 2.079 267 L HA -0.207 4.139 4.340 0.010 0.000 0.210 267 L C 2.334 179.253 176.870 0.081 0.000 1.081 267 L CA 1.658 56.596 54.840 0.163 0.000 0.752 267 L CB -0.529 41.628 42.059 0.163 0.000 0.896 267 L HN 0.418 nan 8.230 nan 0.000 0.433 268 E N -0.364 119.857 120.200 0.034 0.000 2.489 268 E HA 0.033 4.389 4.350 0.010 0.000 0.193 268 E C 1.201 177.758 176.600 -0.071 0.000 1.057 268 E CA 0.426 56.801 56.400 -0.041 0.000 0.866 268 E CB 0.204 29.816 29.700 -0.146 0.000 0.916 268 E HN 0.543 nan 8.360 nan 0.000 0.500 269 G N 2.147 110.928 108.800 -0.032 0.000 2.198 269 G HA2 -0.351 3.615 3.960 0.010 0.000 0.260 269 G HA3 -0.351 3.615 3.960 0.010 0.000 0.260 269 G C 0.767 175.627 174.900 -0.066 0.000 1.025 269 G CA 0.573 45.656 45.100 -0.029 0.000 0.769 269 G HN 0.284 nan 8.290 nan 0.000 0.507 270 R N -0.431 119.995 120.500 -0.122 0.000 2.265 270 R HA 0.580 4.926 4.340 0.010 0.000 0.194 270 R C 1.121 177.387 176.300 -0.057 0.000 0.931 270 R CA 1.054 57.063 56.100 -0.151 0.000 1.032 270 R CB 0.498 30.576 30.300 -0.370 0.000 0.980 270 R HN 0.833 nan 8.270 nan 0.000 0.497 271 A N 0.268 123.085 122.820 -0.005 0.000 2.602 271 A HA 0.377 4.704 4.320 0.010 0.000 0.290 271 A C -1.483 176.144 177.584 0.072 0.000 1.114 271 A CA -0.994 51.071 52.037 0.047 0.000 0.683 271 A CB 1.190 20.240 19.000 0.082 0.000 1.281 271 A HN -0.078 nan 8.150 nan 0.000 0.416 272 D N -0.320 120.127 120.400 0.079 0.000 2.414 272 D HA 0.285 4.931 4.640 0.010 0.000 0.251 272 D C 0.790 177.166 176.300 0.126 0.000 1.252 272 D CA -0.246 53.803 54.000 0.081 0.000 0.999 272 D CB 0.542 41.380 40.800 0.063 0.000 1.093 272 D HN 0.530 nan 8.370 nan 0.000 0.515 273 R N -0.550 120.025 120.500 0.124 0.000 2.299 273 R HA 0.039 4.385 4.340 0.010 0.000 0.197 273 R C 0.589 177.002 176.300 0.188 0.000 0.971 273 R CA 0.493 56.711 56.100 0.196 0.000 1.030 273 R CB 0.283 30.656 30.300 0.122 0.000 0.932 273 R HN 0.135 nan 8.270 nan 0.000 0.477 274 K N 0.539 121.016 120.400 0.128 0.000 2.450 274 K HA 0.336 4.662 4.320 0.010 0.000 0.257 274 K C -1.503 175.158 176.600 0.102 0.000 0.953 274 K CA -0.484 55.871 56.287 0.112 0.000 0.844 274 K CB 1.299 33.846 32.500 0.078 0.000 1.103 274 K HN -0.015 nan 8.250 nan 0.000 0.429 275 C N 1.247 120.612 119.300 0.108 0.000 3.154 275 C HA 0.538 5.005 4.460 0.010 0.000 0.312 275 C C -0.597 174.456 174.990 0.105 0.000 1.349 275 C CA -0.680 58.405 59.018 0.111 0.000 1.518 275 C CB 2.337 30.153 27.740 0.126 0.000 1.934 275 C HN 0.729 nan 8.230 nan 0.000 0.462 276 T N 1.802 116.434 114.554 0.130 0.000 2.788 276 T HA 0.467 4.824 4.350 0.010 0.000 0.296 276 T C -0.489 174.334 174.700 0.205 0.000 1.009 276 T CA -0.128 62.050 62.100 0.130 0.000 0.949 276 T CB 0.732 69.638 68.868 0.064 0.000 0.946 276 T HN 0.425 nan 8.240 nan 0.000 0.453 277 V N 4.156 124.151 119.914 0.135 0.000 2.383 277 V HA 0.280 4.406 4.120 0.010 0.000 0.275 277 V C -0.031 176.126 176.094 0.106 0.000 1.036 277 V CA -0.861 61.504 62.300 0.109 0.000 0.889 277 V CB 1.239 33.097 31.823 0.059 0.000 0.985 277 V HN 0.751 nan 8.190 nan 0.000 0.459 278 D N 5.082 125.543 120.400 0.100 0.000 2.347 278 D HA 0.515 5.162 4.640 0.010 0.000 0.235 278 D C -0.299 176.030 176.300 0.048 0.000 1.149 278 D CA -0.002 54.051 54.000 0.089 0.000 0.850 278 D CB 1.475 42.326 40.800 0.085 0.000 1.061 278 D HN 0.233 nan 8.370 nan 0.000 0.487 279 L N 4.008 125.260 121.223 0.049 0.000 2.332 279 L HA 0.381 4.727 4.340 0.010 0.000 0.269 279 L C -1.268 175.623 176.870 0.034 0.000 1.016 279 L CA -1.726 53.135 54.840 0.036 0.000 0.809 279 L CB 0.839 42.920 42.059 0.035 0.000 1.280 279 L HN 0.132 nan 8.230 nan 0.000 0.447 280 P HA -0.165 nan 4.420 nan 0.000 0.216 280 P C 1.139 178.451 177.300 0.020 0.000 1.154 280 P CA 1.483 64.595 63.100 0.020 0.000 0.865 280 P CB 0.198 31.906 31.700 0.014 0.000 0.789 281 G N -2.415 106.399 108.800 0.023 0.000 2.985 281 G HA2 0.428 4.395 3.960 0.010 0.000 0.209 281 G HA3 0.428 4.395 3.960 0.010 0.000 0.209 281 G C 0.540 175.468 174.900 0.047 0.000 1.165 281 G CA 0.493 45.608 45.100 0.026 0.000 0.776 281 G HN 0.619 nan 8.290 nan 0.000 0.541 282 G N -0.606 108.226 108.800 0.052 0.000 2.368 282 G HA2 0.352 4.319 3.960 0.010 0.000 0.302 282 G HA3 0.352 4.319 3.960 0.010 0.000 0.302 282 G C -3.484 171.457 174.900 0.068 0.000 1.329 282 G CA -0.614 44.524 45.100 0.063 0.000 0.935 282 G HN 0.074 nan 8.290 nan 0.000 0.590 283 P HA 0.702 nan 4.420 nan 0.000 0.287 283 P C -0.806 176.536 177.300 0.070 0.000 1.270 283 P CA -0.509 62.638 63.100 0.078 0.000 0.844 283 P CB 2.060 33.808 31.700 0.080 0.000 1.068 284 L N 1.523 122.787 121.223 0.069 0.000 2.401 284 L HA 0.405 4.751 4.340 0.010 0.000 0.266 284 L C 0.106 177.015 176.870 0.065 0.000 0.991 284 L CA -0.844 54.033 54.840 0.062 0.000 0.818 284 L CB 2.459 44.549 42.059 0.052 0.000 1.321 284 L HN 0.228 nan 8.230 nan 0.000 0.413 285 E N 3.826 124.065 120.200 0.064 0.000 2.109 285 E HA 0.457 4.813 4.350 0.010 0.000 0.278 285 E C -0.782 175.867 176.600 0.081 0.000 0.954 285 E CA -0.469 55.972 56.400 0.069 0.000 0.779 285 E CB 1.948 31.685 29.700 0.061 0.000 1.093 285 E HN 0.233 nan 8.360 nan 0.000 0.401 286 I N 1.626 122.248 120.570 0.087 0.000 2.530 286 I HA 0.393 4.569 4.170 0.010 0.000 0.297 286 I C 0.187 176.385 176.117 0.136 0.000 1.011 286 I CA -0.667 60.692 61.300 0.099 0.000 1.107 286 I CB 1.721 39.760 38.000 0.065 0.000 1.285 286 I HN 0.477 nan 8.210 nan 0.000 0.436 287 E N 4.778 125.093 120.200 0.191 0.000 2.311 287 E HA 0.184 4.540 4.350 0.010 0.000 0.281 287 E C -2.067 174.756 176.600 0.372 0.000 0.905 287 E CA -0.574 55.971 56.400 0.242 0.000 0.778 287 E CB 1.880 31.696 29.700 0.193 0.000 1.240 287 E HN 0.512 nan 8.360 nan 0.000 0.410 288 W N 6.800 128.174 121.300 0.124 0.000 2.309 288 W HA 0.362 5.028 4.660 0.011 0.000 0.332 288 W C -0.749 175.849 176.519 0.132 0.000 0.962 288 W CA -1.315 56.104 57.345 0.123 0.000 1.497 288 W CB 0.317 29.820 29.460 0.072 0.000 1.308 288 W HN 0.380 nan 8.180 nan 0.000 0.384 289 K N 3.823 124.434 120.400 0.352 0.000 2.419 289 K HA -0.106 4.220 4.320 0.010 0.000 0.282 289 K C 1.234 177.820 176.600 -0.022 0.000 1.056 289 K CA 0.208 56.585 56.287 0.149 0.000 1.035 289 K CB 0.929 33.562 32.500 0.222 0.000 0.921 289 K HN 0.556 nan 8.250 nan 0.000 0.472 290 Q N 2.821 122.527 119.800 -0.157 0.000 2.369 290 Q HA -0.183 4.163 4.340 0.010 0.000 0.206 290 Q C 1.656 177.587 176.000 -0.115 0.000 0.963 290 Q CA 1.182 56.832 55.803 -0.255 0.000 0.894 290 Q CB 0.263 28.853 28.738 -0.247 0.000 0.965 290 Q HN 0.653 nan 8.270 nan 0.000 0.475 291 E N 0.383 120.555 120.200 -0.046 0.000 2.150 291 E HA -0.186 4.170 4.350 0.010 0.000 0.193 291 E C 0.575 177.187 176.600 0.021 0.000 0.985 291 E CA 1.579 57.969 56.400 -0.016 0.000 0.814 291 E CB 0.235 29.928 29.700 -0.013 0.000 0.752 291 E HN 0.548 nan 8.360 nan 0.000 0.466 292 D N -1.540 118.907 120.400 0.078 0.000 2.525 292 D HA -0.050 4.597 4.640 0.010 0.000 0.231 292 D C 0.171 176.640 176.300 0.282 0.000 1.216 292 D CA -0.073 54.015 54.000 0.147 0.000 0.813 292 D CB -0.769 40.089 40.800 0.097 0.000 1.108 292 D HN 0.296 nan 8.370 nan 0.000 0.524 293 N N -0.010 118.813 118.700 0.205 0.000 2.776 293 N HA -0.210 4.536 4.740 0.010 0.000 0.250 293 N C -1.116 174.651 175.510 0.427 0.000 1.112 293 N CA 0.326 53.533 53.050 0.263 0.000 0.733 293 N CB -1.135 37.485 38.487 0.222 0.000 1.097 293 N HN 0.317 nan 8.380 nan 0.000 0.558 294 H N 0.304 119.546 119.070 0.287 0.000 2.502 294 H HA 0.587 5.149 4.556 0.010 0.000 0.338 294 H C 0.195 175.658 175.328 0.225 0.000 1.155 294 H CA 0.158 56.304 56.048 0.162 0.000 1.237 294 H CB 1.048 30.825 29.762 0.025 0.000 1.534 294 H HN 0.114 nan 8.280 nan 0.000 0.523 295 I N 2.980 123.560 120.570 0.017 0.000 2.404 295 I HA 0.221 4.397 4.170 0.010 0.000 0.293 295 I C -0.927 175.066 176.117 -0.208 0.000 0.992 295 I CA -0.692 60.629 61.300 0.034 0.000 1.149 295 I CB 0.948 38.883 38.000 -0.108 0.000 1.315 295 I HN 0.425 nan 8.210 nan 0.000 0.446 296 Y N 5.922 126.287 120.300 0.108 0.000 2.364 296 Y HA 0.563 5.120 4.550 0.010 0.000 0.340 296 Y C 0.017 175.948 175.900 0.052 0.000 0.975 296 Y CA -0.783 57.364 58.100 0.078 0.000 1.089 296 Y CB 1.932 40.441 38.460 0.081 0.000 1.192 296 Y HN 0.449 nan 8.280 nan 0.000 0.454 297 M N 3.122 122.800 119.600 0.130 0.000 2.253 297 M HA 0.597 5.084 4.480 0.010 0.000 0.314 297 M C -1.537 174.819 176.300 0.093 0.000 1.019 297 M CA -0.155 55.195 55.300 0.085 0.000 0.932 297 M CB 1.330 33.946 32.600 0.026 0.000 1.606 297 M HN 0.680 nan 8.290 nan 0.000 0.430 298 T N 3.590 118.196 114.554 0.086 0.000 2.812 298 T HA 0.852 5.208 4.350 0.010 0.000 0.282 298 T C -0.366 174.373 174.700 0.065 0.000 0.990 298 T CA -0.591 61.556 62.100 0.077 0.000 0.960 298 T CB 1.668 70.581 68.868 0.075 0.000 0.948 298 T HN 0.921 nan 8.240 nan 0.000 0.438 299 G N 3.384 112.222 108.800 0.062 0.000 2.559 299 G HA2 0.713 4.679 3.960 0.010 0.000 0.291 299 G HA3 0.713 4.679 3.960 0.010 0.000 0.291 299 G C -3.327 171.609 174.900 0.060 0.000 1.424 299 G CA -1.078 44.058 45.100 0.061 0.000 0.786 299 G HN 0.459 nan 8.290 nan 0.000 0.485 300 P HA 0.626 nan 4.420 nan 0.000 0.282 300 P C -0.732 176.591 177.300 0.037 0.000 1.287 300 P CA -0.260 62.871 63.100 0.051 0.000 0.792 300 P CB 1.976 33.709 31.700 0.055 0.000 1.163 301 A N 0.073 122.901 122.820 0.012 0.000 2.530 301 A HA 0.562 4.889 4.320 0.010 0.000 0.297 301 A C -1.184 176.394 177.584 -0.009 0.000 1.059 301 A CA -0.468 51.566 52.037 -0.005 0.000 0.782 301 A CB 1.152 20.176 19.000 0.039 0.000 1.301 301 A HN 0.409 nan 8.150 nan 0.000 0.394 302 E N 0.462 120.581 120.200 -0.135 0.000 2.340 302 E HA 0.693 5.049 4.350 0.010 0.000 0.273 302 E C -0.393 176.128 176.600 -0.131 0.000 0.891 302 E CA -0.487 55.848 56.400 -0.108 0.000 0.757 302 E CB 2.362 31.934 29.700 -0.212 0.000 1.231 302 E HN 1.044 nan 8.360 nan 0.000 0.439 303 A N 1.384 124.041 122.820 -0.272 0.000 2.327 303 A HA 0.482 4.808 4.320 0.010 0.000 0.283 303 A C 0.649 178.050 177.584 -0.305 0.000 1.127 303 A CA -0.344 51.257 52.037 -0.728 0.000 0.810 303 A CB 0.571 19.187 19.000 -0.640 0.000 1.066 303 A HN 0.361 nan 8.150 nan 0.000 0.492 304 V N 1.002 120.748 119.914 -0.280 0.000 2.854 304 V HA 0.328 4.454 4.120 0.010 0.000 0.236 304 V C 0.151 176.284 176.094 0.064 0.000 1.157 304 V CA 1.474 63.765 62.300 -0.015 0.000 1.187 304 V CB -0.686 31.216 31.823 0.132 0.000 0.949 304 V HN 1.036 nan 8.190 nan 0.000 0.488 305 F N -0.583 119.271 119.950 -0.160 0.000 2.773 305 F HA 0.705 5.237 4.527 0.009 0.000 0.314 305 F C -1.524 174.161 175.800 -0.191 0.000 1.160 305 F CA -1.877 55.988 58.000 -0.225 0.000 0.920 305 F CB 1.223 40.099 39.000 -0.207 0.000 1.323 305 F HN 0.128 nan 8.300 nan 0.000 0.457 306 Y N -0.008 120.256 120.300 -0.060 0.000 2.545 306 Y HA 1.032 5.586 4.550 0.006 0.000 0.348 306 Y C -0.327 175.430 175.900 -0.238 0.000 1.002 306 Y CA -1.465 56.431 58.100 -0.339 0.000 1.039 306 Y CB 1.681 39.999 38.460 -0.236 0.000 1.271 306 Y HN 1.197 nan 8.280 nan 0.000 0.467 307 G N 0.048 108.549 108.800 -0.497 0.000 2.554 307 G HA2 0.562 4.528 3.960 0.010 0.000 0.306 307 G HA3 0.562 4.528 3.960 0.010 0.000 0.306 307 G C -1.914 172.782 174.900 -0.340 0.000 1.320 307 G CA -1.240 43.681 45.100 -0.298 0.000 0.800 307 G HN 0.718 nan 8.290 nan 0.000 0.481 308 S N -0.598 115.124 115.700 0.037 0.000 2.647 308 S HA 0.779 5.255 4.470 0.010 0.000 0.300 308 S C -0.026 174.707 174.600 0.222 0.000 1.129 308 S CA -0.117 58.153 58.200 0.117 0.000 1.029 308 S CB 1.431 64.672 63.200 0.068 0.000 1.007 308 S HN 1.357 nan 8.310 nan 0.000 0.484 309 A N 3.110 126.104 122.820 0.290 0.000 2.320 309 A HA 0.840 5.166 4.320 0.010 0.000 0.334 309 A C -0.425 177.204 177.584 0.074 0.000 1.147 309 A CA -0.767 51.388 52.037 0.195 0.000 0.820 309 A CB 0.515 19.612 19.000 0.162 0.000 1.218 309 A HN 0.811 nan 8.150 nan 0.000 0.482 310 L N 1.447 122.702 121.223 0.053 0.000 2.375 310 L HA 0.464 4.810 4.340 0.010 0.000 0.271 310 L C -0.230 176.651 176.870 0.019 0.000 1.107 310 L CA -0.154 54.701 54.840 0.025 0.000 0.806 310 L CB 0.626 42.699 42.059 0.023 0.000 1.146 310 L HN 0.598 nan 8.230 nan 0.000 0.447 311 L N 0.000 121.229 121.223 0.009 0.000 2.949 311 L HA 0.000 4.346 4.340 0.010 0.000 0.249 311 L CA 0.000 54.846 54.840 0.010 0.000 0.813 311 L CB 0.000 42.069 42.059 0.016 0.000 0.961 311 L HN 0.000 nan 8.230 nan 0.000 0.502