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 3blx_1_M DATA FIRST_RESID 8 DATA SEQUENCE RTLPKKYGGR FTVTLIPGDG VGKEITDSVR TIFEAENIPI DWETINIXXX DATA SEQUENCE XXKEGVYEAV ESLKRNKIGL KGLWHTPADQ TGHGSLNVAL RKQLDIYANV DATA SEQUENCE ALFKSLKGVK TRIPDIDLIV IRENTEGEFS GLEHESVPGV VESLKVMTRP DATA SEQUENCE KTERIARFAF DFAKKYNRKS VTAVHKANIM KLGDGLFRNI ITEIGQKEYP DATA SEQUENCE DIDVSSIIVD NASMQAVAKP HQFDVLVTPS MYGTILGNIG AALIGGPGLV DATA SEQUENCE AGANFGRDYA VFEPGSRHVG LDIKGQNVAN PTAMILSSTL MLNHLGLNEY DATA SEQUENCE ATRISKAVHE TIAEGKHTTR DIGGSSSTTD FTNEIINKLS TM 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.306 176.300 0.011 0.000 0.893 8 R CA 0.000 56.108 56.100 0.013 0.000 0.921 8 R CB 0.000 30.312 30.300 0.020 0.000 0.687 9 T N -1.409 113.146 114.554 0.003 0.000 3.160 9 T HA 0.252 4.602 4.350 0.001 0.000 0.257 9 T C 0.714 175.412 174.700 -0.003 0.000 1.147 9 T CA 0.080 62.171 62.100 -0.015 0.000 1.064 9 T CB 0.188 69.045 68.868 -0.018 0.000 0.949 9 T HN 0.210 nan 8.240 nan 0.000 0.526 10 L N 1.414 122.647 121.223 0.017 0.000 2.399 10 L HA 0.432 4.773 4.340 0.001 0.000 0.265 10 L C -2.170 174.734 176.870 0.057 0.000 1.089 10 L CA -2.923 51.941 54.840 0.039 0.000 0.802 10 L CB 0.825 42.903 42.059 0.033 0.000 1.180 10 L HN -0.097 nan 8.230 nan 0.000 0.454 11 P HA -0.029 nan 4.420 nan 0.000 0.263 11 P C -0.929 176.418 177.300 0.077 0.000 1.195 11 P CA -0.226 62.958 63.100 0.140 0.000 0.762 11 P CB 0.306 32.149 31.700 0.238 0.000 0.799 12 K N 3.525 123.934 120.400 0.015 0.000 2.477 12 K HA -0.065 4.256 4.320 0.001 0.000 0.275 12 K C 0.072 176.523 176.600 -0.249 0.000 1.054 12 K CA 1.146 57.346 56.287 -0.145 0.000 1.135 12 K CB -0.195 32.245 32.500 -0.100 0.000 0.854 12 K HN 0.276 nan 8.250 nan 0.000 0.484 13 K N 4.133 124.223 120.400 -0.517 0.000 2.525 13 K HA 0.307 4.628 4.320 0.001 0.000 0.254 13 K C -1.632 174.576 176.600 -0.653 0.000 0.934 13 K CA -0.741 55.232 56.287 -0.523 0.000 0.802 13 K CB 0.951 33.171 32.500 -0.467 0.000 1.295 13 K HN 0.564 nan 8.250 nan 0.000 0.433 14 Y N 0.040 120.257 120.300 -0.138 0.000 2.470 14 Y HA 0.269 4.820 4.550 0.001 0.000 0.341 14 Y C 0.891 176.720 175.900 -0.119 0.000 1.021 14 Y CA -0.624 57.415 58.100 -0.103 0.000 1.025 14 Y CB 2.517 40.939 38.460 -0.063 0.000 1.266 14 Y HN 0.910 nan 8.280 nan 0.000 0.448 15 G N 1.367 110.210 108.800 0.072 0.000 2.296 15 G HA2 -0.088 3.873 3.960 0.001 0.000 0.282 15 G HA3 -0.088 3.873 3.960 0.001 0.000 0.282 15 G C 1.003 175.867 174.900 -0.060 0.000 1.014 15 G CA 0.849 45.949 45.100 0.001 0.000 0.812 15 G HN 1.950 nan 8.290 nan 0.000 0.508 16 G N -1.746 106.976 108.800 -0.130 0.000 2.136 16 G HA2 -0.245 3.716 3.960 0.001 0.000 0.242 16 G HA3 -0.245 3.716 3.960 0.001 0.000 0.242 16 G C 0.215 174.956 174.900 -0.265 0.000 0.989 16 G CA 0.718 45.692 45.100 -0.210 0.000 0.682 16 G HN 1.147 nan 8.290 nan 0.000 0.522 17 R N -0.328 120.031 120.500 -0.236 0.000 2.371 17 R HA 0.474 4.815 4.340 0.001 0.000 0.312 17 R C -0.381 175.794 176.300 -0.208 0.000 0.980 17 R CA -0.818 55.168 56.100 -0.190 0.000 0.867 17 R CB 0.676 30.925 30.300 -0.086 0.000 1.163 17 R HN 0.109 nan 8.270 nan 0.000 0.492 18 F N 1.311 121.180 119.950 -0.135 0.000 2.578 18 F HA -0.002 4.525 4.527 0.001 0.000 0.376 18 F C 1.238 176.942 175.800 -0.161 0.000 1.085 18 F CA 0.699 58.611 58.000 -0.146 0.000 1.260 18 F CB 0.603 39.519 39.000 -0.140 0.000 1.095 18 F HN 0.260 nan 8.300 nan 0.000 0.573 19 T N 4.294 118.876 114.554 0.046 0.000 2.733 19 T HA 0.455 4.805 4.350 0.001 0.000 0.294 19 T C -0.446 174.278 174.700 0.042 0.000 0.956 19 T CA -0.555 61.553 62.100 0.013 0.000 0.987 19 T CB 0.729 69.611 68.868 0.022 0.000 0.920 19 T HN 0.508 nan 8.240 nan 0.000 0.470 20 V N 2.832 122.749 119.914 0.006 0.000 2.628 20 V HA 0.652 4.773 4.120 0.001 0.000 0.306 20 V C 0.116 176.326 176.094 0.193 0.000 1.045 20 V CA -0.602 61.748 62.300 0.084 0.000 0.905 20 V CB 1.834 33.691 31.823 0.056 0.000 0.997 20 V HN 0.770 nan 8.190 nan 0.000 0.436 21 T N 6.924 121.580 114.554 0.171 0.000 2.901 21 T HA 0.464 4.815 4.350 0.001 0.000 0.301 21 T C -0.448 174.373 174.700 0.202 0.000 1.012 21 T CA 0.368 62.564 62.100 0.159 0.000 1.135 21 T CB 0.713 69.636 68.868 0.091 0.000 0.936 21 T HN 0.765 nan 8.240 nan 0.000 0.539 22 L N 5.002 126.325 121.223 0.168 0.000 2.372 22 L HA 0.586 4.927 4.340 0.001 0.000 0.274 22 L C -1.125 175.740 176.870 -0.009 0.000 0.988 22 L CA -0.346 54.528 54.840 0.056 0.000 0.833 22 L CB 1.013 43.057 42.059 -0.025 0.000 1.236 22 L HN 0.619 nan 8.230 nan 0.000 0.410 23 I N 7.952 128.500 120.570 -0.036 0.000 2.428 23 I HA 0.338 4.509 4.170 0.001 0.000 0.279 23 I C -1.702 174.337 176.117 -0.131 0.000 1.040 23 I CA -1.420 59.871 61.300 -0.015 0.000 1.171 23 I CB 1.474 39.517 38.000 0.072 0.000 1.312 23 I HN 0.489 nan 8.210 nan 0.000 0.470 24 P HA 0.071 nan 4.420 nan 0.000 0.218 24 P C 0.930 177.928 177.300 -0.503 0.000 1.152 24 P CA 0.870 63.786 63.100 -0.307 0.000 0.826 24 P CB 0.430 31.975 31.700 -0.258 0.000 0.790 25 G N 0.166 108.535 108.800 -0.719 0.000 2.475 25 G HA2 -0.139 3.821 3.960 0.001 0.000 0.223 25 G HA3 -0.139 3.821 3.960 0.001 0.000 0.223 25 G C -0.767 173.462 174.900 -1.118 0.000 1.201 25 G CA 0.078 44.170 45.100 -1.680 0.000 0.962 25 G HN 0.435 nan 8.290 nan 0.000 0.586 26 D N 0.371 120.100 120.400 -1.120 0.000 2.403 26 D HA 0.496 5.137 4.640 0.001 0.000 0.278 26 D C 1.961 178.097 176.300 -0.273 0.000 1.230 26 D CA 1.158 54.877 54.000 -0.470 0.000 1.062 26 D CB -0.539 40.119 40.800 -0.236 0.000 1.119 26 D HN 1.244 nan 8.370 nan 0.000 0.557 27 G N -0.987 107.721 108.800 -0.153 0.000 2.446 27 G HA2 -0.198 3.762 3.960 0.001 0.000 0.217 27 G HA3 -0.198 3.762 3.960 0.001 0.000 0.217 27 G C 1.653 176.463 174.900 -0.150 0.000 1.168 27 G CA 1.307 46.330 45.100 -0.128 0.000 0.771 27 G HN 0.315 nan 8.290 nan 0.000 0.551 28 V N 1.462 121.276 119.914 -0.166 0.000 2.453 28 V HA 0.000 4.121 4.120 0.001 0.000 0.247 28 V C 3.131 179.125 176.094 -0.168 0.000 1.048 28 V CA 1.725 63.922 62.300 -0.172 0.000 1.049 28 V CB -0.902 30.753 31.823 -0.279 0.000 0.672 28 V HN 0.442 nan 8.190 nan 0.000 0.457 29 G N -0.124 108.558 108.800 -0.196 0.000 2.440 29 G HA2 -0.346 3.615 3.960 0.001 0.000 0.218 29 G HA3 -0.346 3.615 3.960 0.001 0.000 0.218 29 G C 1.637 176.373 174.900 -0.273 0.000 1.154 29 G CA 1.248 46.172 45.100 -0.293 0.000 0.767 29 G HN 0.498 nan 8.290 nan 0.000 0.552 30 K N 0.402 120.651 120.400 -0.251 0.000 2.097 30 K HA -0.055 4.266 4.320 0.001 0.000 0.205 30 K C 2.405 178.901 176.600 -0.174 0.000 1.050 30 K CA 1.355 57.514 56.287 -0.212 0.000 0.938 30 K CB -0.116 32.279 32.500 -0.175 0.000 0.718 30 K HN 0.449 nan 8.250 nan 0.000 0.442 31 E N 0.833 120.945 120.200 -0.146 0.000 2.017 31 E HA -0.210 4.140 4.350 0.001 0.000 0.193 31 E C 2.100 178.634 176.600 -0.110 0.000 0.997 31 E CA 1.793 58.127 56.400 -0.109 0.000 0.804 31 E CB -0.353 29.296 29.700 -0.084 0.000 0.757 31 E HN 0.538 nan 8.360 nan 0.000 0.448 32 I N -0.823 119.675 120.570 -0.121 0.000 2.394 32 I HA -0.160 4.011 4.170 0.001 0.000 0.251 32 I C 2.212 178.229 176.117 -0.167 0.000 1.136 32 I CA 1.242 62.478 61.300 -0.107 0.000 1.425 32 I CB -0.503 37.438 38.000 -0.099 0.000 1.079 32 I HN -0.063 nan 8.210 nan 0.000 0.425 33 T N 1.450 115.869 114.554 -0.226 0.000 2.746 33 T HA -0.158 4.192 4.350 0.001 0.000 0.267 33 T C 1.479 175.984 174.700 -0.325 0.000 1.039 33 T CA 2.156 64.070 62.100 -0.310 0.000 1.142 33 T CB -0.332 68.337 68.868 -0.331 0.000 0.866 33 T HN 0.470 nan 8.240 nan 0.000 0.444 34 D N 0.453 120.710 120.400 -0.238 0.000 2.178 34 D HA -0.038 4.602 4.640 0.001 0.000 0.202 34 D C 2.302 178.508 176.300 -0.156 0.000 0.974 34 D CA 0.800 54.681 54.000 -0.199 0.000 0.841 34 D CB -0.572 40.145 40.800 -0.138 0.000 0.953 34 D HN 0.298 nan 8.370 nan 0.000 0.478 35 S N -0.028 115.597 115.700 -0.126 0.000 2.365 35 S HA -0.171 4.300 4.470 0.001 0.000 0.225 35 S C 2.108 176.644 174.600 -0.107 0.000 1.039 35 S CA 1.330 59.481 58.200 -0.082 0.000 1.033 35 S CB -0.324 62.853 63.200 -0.038 0.000 0.887 35 S HN 0.065 nan 8.310 nan 0.000 0.447 36 V N 1.970 121.763 119.914 -0.202 0.000 2.307 36 V HA -0.089 4.032 4.120 0.001 0.000 0.245 36 V C 2.791 178.698 176.094 -0.312 0.000 1.045 36 V CA 1.955 64.070 62.300 -0.309 0.000 1.024 36 V CB -0.732 30.790 31.823 -0.502 0.000 0.651 36 V HN 0.440 nan 8.190 nan 0.000 0.449 37 R N -0.320 119.966 120.500 -0.358 0.000 2.113 37 R HA -0.204 4.137 4.340 0.001 0.000 0.244 37 R C 2.400 178.740 176.300 0.066 0.000 1.142 37 R CA 2.262 58.253 56.100 -0.182 0.000 0.953 37 R CB -0.713 29.417 30.300 -0.284 0.000 0.860 37 R HN 0.529 nan 8.270 nan 0.000 0.438 38 T N 1.135 115.692 114.554 0.005 0.000 2.674 38 T HA -0.088 4.262 4.350 0.001 0.000 0.265 38 T C 1.893 176.653 174.700 0.100 0.000 1.039 38 T CA 1.328 63.455 62.100 0.045 0.000 1.150 38 T CB -0.163 68.705 68.868 0.001 0.000 0.864 38 T HN 0.182 nan 8.240 nan 0.000 0.427 39 I N 0.169 120.805 120.570 0.110 0.000 2.335 39 I HA -0.158 4.013 4.170 0.001 0.000 0.251 39 I C 2.048 178.346 176.117 0.301 0.000 1.129 39 I CA 1.240 62.641 61.300 0.168 0.000 1.402 39 I CB -0.381 37.723 38.000 0.172 0.000 1.069 39 I HN 0.137 nan 8.210 nan 0.000 0.424 40 F N 1.509 121.504 119.950 0.075 0.000 2.128 40 F HA -0.177 4.351 4.527 0.001 0.000 0.295 40 F C 2.642 178.484 175.800 0.070 0.000 1.100 40 F CA 1.592 59.651 58.000 0.098 0.000 1.260 40 F CB -0.852 38.297 39.000 0.249 0.000 1.009 40 F HN 0.224 nan 8.300 nan 0.000 0.476 41 E N 0.145 120.511 120.200 0.276 0.000 2.110 41 E HA -0.167 4.183 4.350 0.001 0.000 0.193 41 E C 2.165 178.822 176.600 0.095 0.000 0.988 41 E CA 1.237 57.730 56.400 0.155 0.000 0.804 41 E CB -0.598 29.187 29.700 0.141 0.000 0.745 41 E HN 0.231 nan 8.360 nan 0.000 0.458 42 A N 1.027 123.905 122.820 0.096 0.000 1.969 42 A HA -0.168 4.153 4.320 0.001 0.000 0.218 42 A C 2.025 179.642 177.584 0.055 0.000 1.169 42 A CA 1.578 53.652 52.037 0.062 0.000 0.635 42 A CB -0.323 18.707 19.000 0.051 0.000 0.810 42 A HN 0.277 nan 8.150 nan 0.000 0.445 43 E N -0.767 119.468 120.200 0.059 0.000 2.474 43 E HA 0.038 4.389 4.350 0.001 0.000 0.194 43 E C 0.156 176.803 176.600 0.077 0.000 1.041 43 E CA 0.176 56.617 56.400 0.070 0.000 0.874 43 E CB -0.279 29.456 29.700 0.059 0.000 0.914 43 E HN 0.461 nan 8.360 nan 0.000 0.498 44 N N 0.317 119.031 118.700 0.024 0.000 2.696 44 N HA -0.197 4.544 4.740 0.001 0.000 0.256 44 N C -1.233 174.219 175.510 -0.096 0.000 1.031 44 N CA 0.474 53.525 53.050 0.001 0.000 0.730 44 N CB -1.221 37.289 38.487 0.039 0.000 0.894 44 N HN 0.258 nan 8.380 nan 0.000 0.544 45 I N 0.647 121.049 120.570 -0.281 0.000 2.428 45 I HA 0.214 4.384 4.170 0.001 0.000 0.289 45 I C -1.349 174.563 176.117 -0.342 0.000 1.019 45 I CA -2.039 58.895 61.300 -0.609 0.000 1.351 45 I CB 1.003 38.435 38.000 -0.947 0.000 1.412 45 I HN 0.071 nan 8.210 nan 0.000 0.513 46 P HA 0.235 nan 4.420 nan 0.000 0.232 46 P C -0.650 176.585 177.300 -0.107 0.000 1.738 46 P CA 0.570 63.587 63.100 -0.139 0.000 0.948 46 P CB -0.500 31.155 31.700 -0.075 0.000 1.943 47 I N 0.656 121.103 120.570 -0.205 0.000 2.498 47 I HA 0.297 4.468 4.170 0.001 0.000 0.290 47 I C -0.388 175.460 176.117 -0.448 0.000 1.032 47 I CA -0.743 60.368 61.300 -0.315 0.000 1.073 47 I CB 2.453 40.166 38.000 -0.478 0.000 1.251 47 I HN -0.191 nan 8.210 nan 0.000 0.426 48 D N 5.707 125.889 120.400 -0.364 0.000 2.303 48 D HA 0.254 4.894 4.640 0.001 0.000 0.236 48 D C -0.965 175.147 176.300 -0.314 0.000 1.068 48 D CA -0.167 53.666 54.000 -0.279 0.000 0.830 48 D CB 1.152 41.906 40.800 -0.077 0.000 1.109 48 D HN 0.196 nan 8.370 nan 0.000 0.496 49 W N 1.137 122.469 121.300 0.054 0.000 2.238 49 W HA 0.196 4.857 4.660 0.001 0.000 0.321 49 W C 1.082 177.621 176.519 0.033 0.000 1.293 49 W CA -0.627 56.738 57.345 0.032 0.000 1.204 49 W CB 0.674 30.136 29.460 0.004 0.000 1.167 49 W HN 0.294 nan 8.180 nan 0.000 0.553 50 E N 2.565 122.922 120.200 0.261 0.000 2.267 50 E HA 0.108 4.459 4.350 0.001 0.000 0.241 50 E C -0.351 176.345 176.600 0.161 0.000 0.950 50 E CA -0.339 56.161 56.400 0.167 0.000 0.776 50 E CB 0.582 30.353 29.700 0.119 0.000 1.207 50 E HN 0.306 nan 8.360 nan 0.000 0.436 51 T N 4.674 119.316 114.554 0.147 0.000 2.851 51 T HA 0.309 4.660 4.350 0.001 0.000 0.298 51 T C 0.067 174.802 174.700 0.059 0.000 0.977 51 T CA -0.541 61.610 62.100 0.085 0.000 1.126 51 T CB 0.237 69.130 68.868 0.041 0.000 0.916 51 T HN 0.339 nan 8.240 nan 0.000 0.529 52 I N 4.910 125.508 120.570 0.048 0.000 2.474 52 I HA 0.471 4.641 4.170 0.001 0.000 0.294 52 I C -0.092 176.064 176.117 0.064 0.000 1.005 52 I CA -0.986 60.347 61.300 0.054 0.000 1.113 52 I CB 1.791 39.824 38.000 0.056 0.000 1.289 52 I HN 0.660 nan 8.210 nan 0.000 0.436 53 N N 5.543 124.285 118.700 0.070 0.000 2.269 53 N HA 0.699 5.440 4.740 0.001 0.000 0.304 53 N C -0.604 174.965 175.510 0.098 0.000 1.072 53 N CA -0.400 52.706 53.050 0.093 0.000 0.802 53 N CB 2.788 41.315 38.487 0.067 0.000 1.348 53 N HN 0.314 nan 8.380 nan 0.000 0.484 61 E N 0.281 120.491 120.200 0.016 0.000 2.208 61 E HA -0.026 4.325 4.350 0.001 0.000 0.193 61 E C 1.661 178.325 176.600 0.107 0.000 0.988 61 E CA 1.403 57.835 56.400 0.052 0.000 0.828 61 E CB 0.077 29.791 29.700 0.024 0.000 0.763 61 E HN 0.465 nan 8.360 nan 0.000 0.478 62 G N 1.282 110.117 108.800 0.059 0.000 2.408 62 G HA2 -0.112 3.849 3.960 0.001 0.000 0.215 62 G HA3 -0.112 3.849 3.960 0.001 0.000 0.215 62 G C 1.836 176.758 174.900 0.037 0.000 1.156 62 G CA 0.392 45.524 45.100 0.054 0.000 0.793 62 G HN 0.137 nan 8.290 nan 0.000 0.535 63 V N 0.165 120.084 119.914 0.010 0.000 2.295 63 V HA -0.207 3.914 4.120 0.001 0.000 0.246 63 V C 2.277 178.385 176.094 0.023 0.000 1.049 63 V CA 1.845 64.135 62.300 -0.016 0.000 1.024 63 V CB -0.741 31.053 31.823 -0.048 0.000 0.648 63 V HN 0.502 nan 8.190 nan 0.000 0.447 64 Y N 1.236 121.509 120.300 -0.046 0.000 2.114 64 Y HA -0.258 4.292 4.550 0.001 0.000 0.282 64 Y C 2.589 178.473 175.900 -0.026 0.000 1.165 64 Y CA 2.098 60.177 58.100 -0.035 0.000 1.148 64 Y CB -0.057 38.387 38.460 -0.026 0.000 0.972 64 Y HN 0.220 nan 8.280 nan 0.000 0.504 65 E N 0.150 120.357 120.200 0.011 0.000 2.204 65 E HA -0.116 4.234 4.350 0.001 0.000 0.194 65 E C 2.223 178.764 176.600 -0.099 0.000 0.989 65 E CA 0.927 57.291 56.400 -0.059 0.000 0.824 65 E CB -0.351 29.389 29.700 0.067 0.000 0.756 65 E HN 0.629 nan 8.360 nan 0.000 0.477 66 A N 0.492 123.267 122.820 -0.076 0.000 1.935 66 A HA -0.033 4.287 4.320 0.001 0.000 0.214 66 A C 2.535 180.043 177.584 -0.125 0.000 1.178 66 A CA 0.676 52.674 52.037 -0.064 0.000 0.640 66 A CB -0.371 18.612 19.000 -0.029 0.000 0.825 66 A HN 0.106 nan 8.150 nan 0.000 0.447 67 V N 0.116 119.925 119.914 -0.174 0.000 2.261 67 V HA -0.237 3.884 4.120 0.001 0.000 0.246 67 V C 2.598 178.537 176.094 -0.258 0.000 1.047 67 V CA 2.426 64.591 62.300 -0.225 0.000 1.015 67 V CB -0.727 30.968 31.823 -0.213 0.000 0.642 67 V HN 0.570 nan 8.190 nan 0.000 0.446 68 E N 0.122 120.119 120.200 -0.338 0.000 2.085 68 E HA -0.203 4.148 4.350 0.001 0.000 0.194 68 E C 2.498 179.005 176.600 -0.155 0.000 0.994 68 E CA 1.651 57.868 56.400 -0.305 0.000 0.801 68 E CB -0.546 28.870 29.700 -0.473 0.000 0.743 68 E HN 0.500 nan 8.360 nan 0.000 0.453 69 S N -0.835 114.793 115.700 -0.120 0.000 2.368 69 S HA -0.092 4.379 4.470 0.001 0.000 0.225 69 S C 1.917 176.501 174.600 -0.027 0.000 1.030 69 S CA 1.021 59.196 58.200 -0.043 0.000 0.999 69 S CB -0.238 62.953 63.200 -0.015 0.000 0.844 69 S HN 0.288 nan 8.310 nan 0.000 0.459 70 L N 0.610 121.787 121.223 -0.077 0.000 2.093 70 L HA -0.035 4.306 4.340 0.001 0.000 0.208 70 L C 2.616 179.460 176.870 -0.043 0.000 1.085 70 L CA 1.236 56.031 54.840 -0.075 0.000 0.755 70 L CB -0.327 41.617 42.059 -0.191 0.000 0.904 70 L HN 0.268 nan 8.230 nan 0.000 0.435 71 K N -0.384 119.952 120.400 -0.107 0.000 2.103 71 K HA -0.166 4.155 4.320 0.001 0.000 0.207 71 K C 2.231 178.916 176.600 0.143 0.000 1.048 71 K CA 1.312 57.623 56.287 0.041 0.000 0.930 71 K CB -0.019 32.462 32.500 -0.030 0.000 0.716 71 K HN 0.262 nan 8.250 nan 0.000 0.444 72 R N 0.052 120.594 120.500 0.071 0.000 2.062 72 R HA 0.026 4.367 4.340 0.001 0.000 0.226 72 R C 1.654 178.006 176.300 0.087 0.000 1.125 72 R CA 1.111 57.255 56.100 0.074 0.000 0.966 72 R CB -0.105 30.225 30.300 0.050 0.000 0.861 72 R HN 0.195 nan 8.270 nan 0.000 0.433 73 N N 0.034 118.790 118.700 0.094 0.000 2.409 73 N HA -0.016 4.724 4.740 0.001 0.000 0.174 73 N C 0.339 175.935 175.510 0.143 0.000 1.037 73 N CA 0.372 53.480 53.050 0.097 0.000 0.898 73 N CB 0.379 38.919 38.487 0.088 0.000 1.010 73 N HN -0.005 nan 8.380 nan 0.000 0.445 74 K N -0.815 119.714 120.400 0.216 0.000 3.571 74 K HA -0.165 4.156 4.320 0.001 0.000 0.275 74 K C -0.147 176.611 176.600 0.264 0.000 1.034 74 K CA 1.021 57.498 56.287 0.315 0.000 1.116 74 K CB -1.267 31.345 32.500 0.187 0.000 1.386 74 K HN 0.206 nan 8.250 nan 0.000 0.466 75 I N 0.426 121.112 120.570 0.194 0.000 2.509 75 I HA 0.617 4.788 4.170 0.001 0.000 0.293 75 I C 0.643 176.859 176.117 0.165 0.000 1.020 75 I CA -0.447 60.969 61.300 0.194 0.000 1.088 75 I CB 1.900 40.013 38.000 0.190 0.000 1.267 75 I HN 0.171 nan 8.210 nan 0.000 0.430 76 G N 5.604 114.512 108.800 0.179 0.000 2.667 76 G HA2 0.652 4.613 3.960 0.001 0.000 0.298 76 G HA3 0.652 4.613 3.960 0.001 0.000 0.298 76 G C -1.922 173.090 174.900 0.188 0.000 1.377 76 G CA -0.459 44.728 45.100 0.144 0.000 0.964 76 G HN 0.449 nan 8.290 nan 0.000 0.493 77 L N 1.171 122.482 121.223 0.147 0.000 2.356 77 L HA 0.727 5.068 4.340 0.001 0.000 0.277 77 L C -0.677 176.186 176.870 -0.012 0.000 0.996 77 L CA -0.912 53.978 54.840 0.084 0.000 0.822 77 L CB 2.010 44.095 42.059 0.045 0.000 1.256 77 L HN 0.624 nan 8.230 nan 0.000 0.413 78 K N 3.128 123.505 120.400 -0.037 0.000 2.443 78 K HA 0.640 4.961 4.320 0.001 0.000 0.252 78 K C -0.285 176.244 176.600 -0.119 0.000 0.933 78 K CA -0.501 55.748 56.287 -0.063 0.000 0.792 78 K CB 2.036 34.521 32.500 -0.024 0.000 1.185 78 K HN 0.643 nan 8.250 nan 0.000 0.425 79 G N 2.608 111.290 108.800 -0.198 0.000 2.582 79 G HA2 0.386 4.346 3.960 0.001 0.000 0.232 79 G HA3 0.386 4.346 3.960 0.001 0.000 0.232 79 G C -0.988 173.731 174.900 -0.302 0.000 1.458 79 G CA -0.589 44.343 45.100 -0.280 0.000 1.062 79 G HN 0.359 nan 8.290 nan 0.000 0.566 80 L N -0.587 120.386 121.223 -0.417 0.000 2.342 80 L HA 0.499 4.840 4.340 0.001 0.000 0.271 80 L C -0.818 175.735 176.870 -0.528 0.000 1.008 80 L CA -1.179 53.418 54.840 -0.405 0.000 0.818 80 L CB 1.583 43.286 42.059 -0.592 0.000 1.296 80 L HN 0.514 nan 8.230 nan 0.000 0.427 81 W N 1.915 123.095 121.300 -0.200 0.000 2.478 81 W HA 0.295 4.956 4.660 0.001 0.000 0.318 81 W C 0.034 176.438 176.519 -0.192 0.000 1.062 81 W CA -0.386 56.901 57.345 -0.098 0.000 1.210 81 W CB 1.406 30.835 29.460 -0.052 0.000 1.325 81 W HN 0.635 nan 8.180 nan 0.000 0.496 82 H N 0.547 119.703 119.070 0.144 0.000 2.605 82 H HA 0.039 4.596 4.556 0.001 0.000 0.308 82 H C 1.136 176.532 175.328 0.113 0.000 1.080 82 H CA 0.061 56.170 56.048 0.102 0.000 1.119 82 H CB -0.205 29.586 29.762 0.048 0.000 1.479 82 H HN 0.060 nan 8.280 nan 0.000 0.537 83 T N -2.431 112.252 114.554 0.215 0.000 2.860 83 T HA 0.070 4.420 4.350 0.001 0.000 0.299 83 T C -1.428 173.332 174.700 0.101 0.000 1.045 83 T CA -1.730 60.453 62.100 0.137 0.000 1.071 83 T CB 1.509 70.439 68.868 0.104 0.000 0.985 83 T HN -0.043 nan 8.240 nan 0.000 0.537 84 P HA 0.056 nan 4.420 nan 0.000 0.221 84 P C 1.602 178.946 177.300 0.073 0.000 1.150 84 P CA 1.064 64.205 63.100 0.068 0.000 0.800 84 P CB -0.277 31.453 31.700 0.050 0.000 0.787 85 A N 0.293 123.149 122.820 0.060 0.000 1.851 85 A HA -0.270 4.051 4.320 0.001 0.000 0.216 85 A C 2.223 179.850 177.584 0.071 0.000 1.195 85 A CA 2.364 54.444 52.037 0.072 0.000 0.622 85 A CB -1.716 17.298 19.000 0.023 0.000 0.831 85 A HN 0.142 nan 8.150 nan 0.000 0.444 86 D N -0.823 119.602 120.400 0.042 0.000 2.133 86 D HA -0.189 4.452 4.640 0.001 0.000 0.195 86 D C 2.139 178.458 176.300 0.032 0.000 0.997 86 D CA 1.731 55.756 54.000 0.042 0.000 0.840 86 D CB -0.149 40.730 40.800 0.132 0.000 0.947 86 D HN 0.628 nan 8.370 nan 0.000 0.452 87 Q N -1.133 118.692 119.800 0.042 0.000 2.291 87 Q HA -0.062 4.279 4.340 0.001 0.000 0.205 87 Q C 1.831 177.866 176.000 0.059 0.000 0.970 87 Q CA 1.520 57.346 55.803 0.038 0.000 0.876 87 Q CB 0.102 28.869 28.738 0.049 0.000 0.935 87 Q HN 0.456 nan 8.270 nan 0.000 0.455 88 T N -4.831 109.777 114.554 0.091 0.000 3.037 88 T HA 0.326 4.677 4.350 0.001 0.000 0.251 88 T C 1.332 176.086 174.700 0.090 0.000 1.079 88 T CA 0.444 62.626 62.100 0.137 0.000 1.067 88 T CB 0.858 69.872 68.868 0.242 0.000 0.948 88 T HN 0.352 nan 8.240 nan 0.000 0.496 89 G N 0.644 109.434 108.800 -0.016 0.000 2.168 89 G HA2 -0.148 3.812 3.960 0.001 0.000 0.197 89 G HA3 -0.148 3.812 3.960 0.001 0.000 0.197 89 G C -0.085 174.608 174.900 -0.345 0.000 0.997 89 G CA -0.004 44.964 45.100 -0.220 0.000 0.658 89 G HN 0.724 nan 8.290 nan 0.000 0.513 90 H N -0.454 118.633 119.070 0.029 0.000 3.164 90 H HA 0.684 5.241 4.556 0.001 0.000 0.252 90 H C 0.981 176.278 175.328 -0.053 0.000 1.619 90 H CA 0.327 56.382 56.048 0.012 0.000 1.642 90 H CB 0.765 30.561 29.762 0.057 0.000 1.612 90 H HN 1.382 nan 8.280 nan 0.000 0.951 91 G N -0.703 108.157 108.800 0.101 0.000 2.728 91 G HA2 -0.251 3.710 3.960 0.001 0.000 0.686 91 G HA3 -0.251 3.710 3.960 0.001 0.000 0.686 91 G C 0.776 175.623 174.900 -0.087 0.000 1.337 91 G CA 0.012 45.093 45.100 -0.032 0.000 0.861 91 G HN 0.498 nan 8.290 nan 0.000 0.597 92 S N 0.418 116.047 115.700 -0.119 0.000 2.380 92 S HA -0.185 4.285 4.470 0.001 0.000 0.229 92 S C 2.454 176.976 174.600 -0.129 0.000 1.043 92 S CA 1.655 59.788 58.200 -0.112 0.000 1.038 92 S CB -0.243 62.886 63.200 -0.118 0.000 0.872 92 S HN 0.580 nan 8.310 nan 0.000 0.456 93 L N 1.676 122.788 121.223 -0.186 0.000 1.994 93 L HA -0.148 4.192 4.340 0.001 0.000 0.208 93 L C 2.024 178.806 176.870 -0.147 0.000 1.071 93 L CA 1.554 56.291 54.840 -0.171 0.000 0.745 93 L CB -0.694 41.234 42.059 -0.219 0.000 0.892 93 L HN 0.330 nan 8.230 nan 0.000 0.431 94 N N -0.283 118.324 118.700 -0.156 0.000 2.223 94 N HA -0.162 4.579 4.740 0.001 0.000 0.185 94 N C 1.689 177.081 175.510 -0.197 0.000 1.016 94 N CA 1.690 54.627 53.050 -0.188 0.000 0.863 94 N CB -0.279 38.079 38.487 -0.214 0.000 0.983 94 N HN 0.465 nan 8.380 nan 0.000 0.429 95 V N -0.741 119.091 119.914 -0.137 0.000 2.649 95 V HA 0.161 4.281 4.120 0.001 0.000 0.248 95 V C 2.233 178.271 176.094 -0.093 0.000 1.054 95 V CA 1.390 63.627 62.300 -0.105 0.000 1.073 95 V CB -0.685 31.118 31.823 -0.033 0.000 0.699 95 V HN 0.145 nan 8.190 nan 0.000 0.463 96 A N 0.760 123.524 122.820 -0.093 0.000 1.883 96 A HA -0.110 4.211 4.320 0.001 0.000 0.217 96 A C 2.115 179.632 177.584 -0.112 0.000 1.186 96 A CA 2.282 54.267 52.037 -0.086 0.000 0.624 96 A CB -0.825 18.124 19.000 -0.085 0.000 0.822 96 A HN 0.523 nan 8.150 nan 0.000 0.444 97 L N -0.098 121.042 121.223 -0.139 0.000 2.079 97 L HA -0.151 4.190 4.340 0.001 0.000 0.210 97 L C 2.640 179.427 176.870 -0.137 0.000 1.081 97 L CA 2.316 57.060 54.840 -0.160 0.000 0.752 97 L CB -0.812 41.142 42.059 -0.174 0.000 0.896 97 L HN 0.641 nan 8.230 nan 0.000 0.433 98 R N -0.922 119.494 120.500 -0.139 0.000 2.112 98 R HA -0.046 4.294 4.340 0.001 0.000 0.216 98 R C 1.932 178.202 176.300 -0.050 0.000 1.080 98 R CA 0.639 56.670 56.100 -0.114 0.000 0.996 98 R CB 0.069 30.255 30.300 -0.190 0.000 0.902 98 R HN 0.143 nan 8.270 nan 0.000 0.449 99 K N 0.754 121.125 120.400 -0.047 0.000 2.098 99 K HA -0.021 4.299 4.320 0.001 0.000 0.203 99 K C 2.098 178.692 176.600 -0.009 0.000 1.051 99 K CA 1.240 57.518 56.287 -0.015 0.000 0.957 99 K CB -0.038 32.455 32.500 -0.011 0.000 0.738 99 K HN 0.385 nan 8.250 nan 0.000 0.447 100 Q N 0.129 119.908 119.800 -0.034 0.000 2.250 100 Q HA 0.166 4.507 4.340 0.001 0.000 0.200 100 Q C 1.895 177.873 176.000 -0.038 0.000 0.941 100 Q CA 0.498 56.280 55.803 -0.034 0.000 0.872 100 Q CB 0.365 29.067 28.738 -0.060 0.000 0.965 100 Q HN 0.159 nan 8.270 nan 0.000 0.480 101 L N 0.203 121.380 121.223 -0.076 0.000 2.616 101 L HA 0.117 4.458 4.340 0.001 0.000 0.229 101 L C -0.126 176.823 176.870 0.131 0.000 1.110 101 L CA -0.157 54.640 54.840 -0.071 0.000 0.884 101 L CB 0.268 42.132 42.059 -0.324 0.000 1.115 101 L HN 0.175 nan 8.230 nan 0.000 0.481 102 D N 1.695 122.145 120.400 0.083 0.000 2.697 102 D HA -0.221 4.420 4.640 0.001 0.000 0.238 102 D C -0.138 176.270 176.300 0.179 0.000 1.152 102 D CA 0.549 54.630 54.000 0.134 0.000 0.666 102 D CB -0.914 39.985 40.800 0.166 0.000 1.037 102 D HN 0.237 nan 8.370 nan 0.000 0.423 103 I N 1.572 122.177 120.570 0.058 0.000 2.322 103 I HA 0.071 4.242 4.170 0.001 0.000 0.292 103 I C 1.222 177.295 176.117 -0.074 0.000 1.060 103 I CA -0.540 60.732 61.300 -0.045 0.000 1.309 103 I CB 0.427 38.346 38.000 -0.134 0.000 1.415 103 I HN 0.193 nan 8.210 nan 0.000 0.492 104 Y N 4.565 124.802 120.300 -0.105 0.000 2.453 104 Y HA 0.704 5.255 4.550 0.001 0.000 0.247 104 Y C 0.459 176.239 175.900 -0.199 0.000 1.124 104 Y CA -0.668 57.359 58.100 -0.121 0.000 1.243 104 Y CB 0.273 38.693 38.460 -0.068 0.000 1.213 104 Y HN 0.381 nan 8.280 nan 0.000 0.523 105 A N 2.138 124.602 122.820 -0.594 0.000 2.311 105 A HA 0.331 4.652 4.320 0.001 0.000 0.306 105 A C -1.205 176.111 177.584 -0.447 0.000 1.189 105 A CA -0.758 50.891 52.037 -0.647 0.000 0.791 105 A CB 0.351 18.421 19.000 -1.551 0.000 1.172 105 A HN 0.491 nan 8.150 nan 0.000 0.481 106 N N 2.696 121.231 118.700 -0.275 0.000 2.426 106 N HA 0.499 5.240 4.740 0.001 0.000 0.275 106 N C -1.246 174.177 175.510 -0.145 0.000 1.019 106 N CA -0.197 52.732 53.050 -0.201 0.000 0.941 106 N CB 1.220 39.617 38.487 -0.151 0.000 1.123 106 N HN 0.282 nan 8.380 nan 0.000 0.486 107 V N 1.879 121.727 119.914 -0.110 0.000 2.495 107 V HA 0.702 4.823 4.120 0.001 0.000 0.298 107 V C -0.165 175.867 176.094 -0.103 0.000 1.031 107 V CA -0.851 61.392 62.300 -0.095 0.000 0.871 107 V CB 1.111 32.908 31.823 -0.043 0.000 0.988 107 V HN 0.812 nan 8.190 nan 0.000 0.432 108 A N 5.564 128.306 122.820 -0.129 0.000 2.343 108 A HA 0.886 5.207 4.320 0.001 0.000 0.316 108 A C -0.993 176.316 177.584 -0.458 0.000 1.104 108 A CA -0.562 51.291 52.037 -0.306 0.000 0.768 108 A CB 1.076 19.883 19.000 -0.322 0.000 1.213 108 A HN 0.804 nan 8.150 nan 0.000 0.456 109 L N 2.280 123.194 121.223 -0.515 0.000 2.280 109 L HA 0.463 4.804 4.340 0.001 0.000 0.287 109 L C -1.325 175.236 176.870 -0.515 0.000 1.023 109 L CA -0.099 54.537 54.840 -0.340 0.000 0.819 109 L CB 0.874 42.869 42.059 -0.106 0.000 1.212 109 L HN 0.712 nan 8.230 nan 0.000 0.420 110 F N 2.913 122.893 119.950 0.050 0.000 2.319 110 F HA 0.373 4.901 4.527 0.001 0.000 0.356 110 F C 0.421 176.249 175.800 0.048 0.000 1.100 110 F CA -0.569 57.455 58.000 0.040 0.000 1.220 110 F CB 0.783 39.798 39.000 0.025 0.000 1.506 110 F HN 0.354 nan 8.300 nan 0.000 0.512 111 K N 1.321 121.815 120.400 0.157 0.000 2.235 111 K HA 0.438 4.758 4.320 0.001 0.000 0.266 111 K C 0.067 176.740 176.600 0.121 0.000 0.980 111 K CA -0.430 55.933 56.287 0.126 0.000 0.849 111 K CB 1.176 33.730 32.500 0.090 0.000 1.098 111 K HN 0.329 nan 8.250 nan 0.000 0.445 112 S N 3.084 118.846 115.700 0.104 0.000 2.549 112 S HA 0.123 4.593 4.470 0.001 0.000 0.286 112 S C -0.169 174.476 174.600 0.074 0.000 1.314 112 S CA -0.345 57.908 58.200 0.088 0.000 1.062 112 S CB 0.207 63.455 63.200 0.079 0.000 0.865 112 S HN 0.381 nan 8.310 nan 0.000 0.498 113 L N 3.675 124.949 121.223 0.084 0.000 2.322 113 L HA 0.404 4.744 4.340 0.001 0.000 0.279 113 L C 1.606 178.520 176.870 0.074 0.000 1.036 113 L CA -0.424 54.474 54.840 0.097 0.000 0.807 113 L CB 0.805 42.950 42.059 0.144 0.000 1.226 113 L HN 0.614 nan 8.230 nan 0.000 0.433 114 K N 2.172 122.611 120.400 0.065 0.000 2.074 114 K HA -0.142 4.179 4.320 0.001 0.000 0.209 114 K C 1.101 177.736 176.600 0.059 0.000 1.048 114 K CA 1.688 58.005 56.287 0.051 0.000 0.926 114 K CB -0.061 32.465 32.500 0.045 0.000 0.713 114 K HN 0.886 nan 8.250 nan 0.000 0.444 115 G N 0.750 109.595 108.800 0.075 0.000 3.959 115 G HA2 0.303 4.264 3.960 0.001 0.000 0.298 115 G HA3 0.303 4.264 3.960 0.001 0.000 0.298 115 G C -0.744 174.186 174.900 0.051 0.000 1.211 115 G CA -0.369 44.769 45.100 0.062 0.000 1.001 115 G HN 0.021 nan 8.290 nan 0.000 0.561 116 V N 1.273 121.216 119.914 0.048 0.000 2.409 116 V HA 0.255 4.376 4.120 0.001 0.000 0.291 116 V C -0.032 176.079 176.094 0.030 0.000 1.020 116 V CA -1.282 61.039 62.300 0.035 0.000 0.848 116 V CB 1.616 33.462 31.823 0.038 0.000 0.990 116 V HN 0.513 nan 8.190 nan 0.000 0.430 117 K N 2.698 123.110 120.400 0.020 0.000 2.351 117 K HA 0.370 4.690 4.320 0.001 0.000 0.287 117 K C 0.046 176.656 176.600 0.017 0.000 1.068 117 K CA -0.136 56.161 56.287 0.018 0.000 0.998 117 K CB -0.097 32.409 32.500 0.011 0.000 0.968 117 K HN 0.714 nan 8.250 nan 0.000 0.464 118 T N -0.552 114.016 114.554 0.023 0.000 2.863 118 T HA 0.262 4.612 4.350 0.001 0.000 0.285 118 T C 0.804 175.517 174.700 0.023 0.000 1.009 118 T CA -1.240 60.873 62.100 0.022 0.000 0.989 118 T CB 2.192 71.077 68.868 0.028 0.000 1.004 118 T HN 0.691 nan 8.240 nan 0.000 0.455 119 R N 1.540 122.050 120.500 0.016 0.000 2.120 119 R HA 0.128 4.469 4.340 0.001 0.000 0.234 119 R C 0.187 176.504 176.300 0.028 0.000 1.123 119 R CA 1.101 57.212 56.100 0.017 0.000 0.975 119 R CB -0.166 30.139 30.300 0.009 0.000 0.866 119 R HN 0.767 nan 8.270 nan 0.000 0.446 120 I N 2.074 122.663 120.570 0.031 0.000 2.418 120 I HA 0.373 4.544 4.170 0.001 0.000 0.287 120 I C -2.374 173.788 176.117 0.075 0.000 1.008 120 I CA -2.896 58.438 61.300 0.057 0.000 1.104 120 I CB 2.108 40.127 38.000 0.031 0.000 1.264 120 I HN -0.004 nan 8.210 nan 0.000 0.438 121 P HA 0.247 nan 4.420 nan 0.000 0.281 121 P C -0.919 176.506 177.300 0.209 0.000 1.264 121 P CA -0.190 62.983 63.100 0.121 0.000 0.824 121 P CB 0.534 32.287 31.700 0.089 0.000 1.092 122 D N -0.277 120.214 120.400 0.151 0.000 2.737 122 D HA -0.160 4.481 4.640 0.001 0.000 0.238 122 D C -0.295 176.142 176.300 0.229 0.000 1.157 122 D CA 0.902 55.005 54.000 0.171 0.000 0.694 122 D CB -1.059 39.825 40.800 0.140 0.000 1.021 122 D HN 0.334 nan 8.370 nan 0.000 0.420 123 I N 0.613 121.254 120.570 0.119 0.000 2.440 123 I HA 0.180 4.351 4.170 0.001 0.000 0.294 123 I C 0.648 176.826 176.117 0.102 0.000 0.995 123 I CA -0.005 61.325 61.300 0.049 0.000 1.306 123 I CB 1.353 39.349 38.000 -0.006 0.000 1.407 123 I HN -0.132 nan 8.210 nan 0.000 0.501 124 D N 6.670 127.138 120.400 0.113 0.000 2.586 124 D HA 0.350 4.991 4.640 0.001 0.000 0.254 124 D C -1.423 174.972 176.300 0.159 0.000 1.248 124 D CA -0.352 53.730 54.000 0.136 0.000 0.843 124 D CB 0.541 41.415 40.800 0.122 0.000 1.332 124 D HN 0.255 nan 8.370 nan 0.000 0.523 125 L N -0.489 120.852 121.223 0.197 0.000 2.341 125 L HA 0.771 5.112 4.340 0.001 0.000 0.267 125 L C -0.657 176.388 176.870 0.292 0.000 1.009 125 L CA -0.891 54.083 54.840 0.223 0.000 0.819 125 L CB 1.829 44.002 42.059 0.191 0.000 1.323 125 L HN 0.015 nan 8.230 nan 0.000 0.425 126 I N 1.986 122.695 120.570 0.231 0.000 2.436 126 I HA 0.522 4.693 4.170 0.001 0.000 0.289 126 I C -0.937 175.278 176.117 0.162 0.000 1.010 126 I CA -0.963 60.451 61.300 0.190 0.000 1.098 126 I CB 2.218 40.316 38.000 0.162 0.000 1.266 126 I HN 0.359 nan 8.210 nan 0.000 0.434 127 V N 7.458 127.487 119.914 0.192 0.000 2.357 127 V HA 0.435 4.556 4.120 0.001 0.000 0.284 127 V C 0.025 176.143 176.094 0.041 0.000 1.018 127 V CA -0.367 62.016 62.300 0.137 0.000 0.841 127 V CB 1.577 33.554 31.823 0.256 0.000 0.991 127 V HN 0.472 nan 8.190 nan 0.000 0.437 128 I N 6.319 126.891 120.570 0.004 0.000 2.339 128 I HA 0.594 4.764 4.170 0.001 0.000 0.290 128 I C 0.145 176.272 176.117 0.017 0.000 0.994 128 I CA -0.519 60.766 61.300 -0.024 0.000 1.191 128 I CB 1.456 39.444 38.000 -0.020 0.000 1.343 128 I HN 0.691 nan 8.210 nan 0.000 0.458 129 R N 5.324 125.821 120.500 -0.005 0.000 2.599 129 R HA 0.438 4.779 4.340 0.001 0.000 0.295 129 R C -0.608 175.708 176.300 0.027 0.000 0.963 129 R CA -0.742 55.375 56.100 0.028 0.000 0.883 129 R CB 1.830 32.150 30.300 0.033 0.000 1.171 129 R HN 0.383 nan 8.270 nan 0.000 0.450 130 E N 1.996 122.244 120.200 0.080 0.000 2.384 130 E HA -0.062 4.289 4.350 0.001 0.000 0.266 130 E C -0.703 175.979 176.600 0.137 0.000 1.012 130 E CA 0.268 56.735 56.400 0.113 0.000 0.901 130 E CB 0.969 30.758 29.700 0.147 0.000 0.967 130 E HN 0.766 nan 8.360 nan 0.000 0.435 131 N N 1.375 120.141 118.700 0.110 0.000 2.241 131 N HA 0.025 4.766 4.740 0.001 0.000 0.238 131 N C 0.051 175.583 175.510 0.037 0.000 1.244 131 N CA 0.424 53.493 53.050 0.032 0.000 0.880 131 N CB 0.553 38.938 38.487 -0.169 0.000 1.179 131 N HN 0.397 nan 8.380 nan 0.000 0.513 132 T N -4.514 110.133 114.554 0.156 0.000 3.016 132 T HA 0.349 4.700 4.350 0.001 0.000 0.271 132 T C 0.453 175.245 174.700 0.153 0.000 0.968 132 T CA -0.256 61.916 62.100 0.119 0.000 0.891 132 T CB 0.751 69.667 68.868 0.081 0.000 1.149 132 T HN 0.042 nan 8.240 nan 0.000 0.524 133 E N -0.494 119.808 120.200 0.171 0.000 2.440 133 E HA 0.544 4.894 4.350 0.001 0.000 0.263 133 E C 0.826 177.432 176.600 0.009 0.000 0.938 133 E CA -0.306 56.145 56.400 0.084 0.000 0.831 133 E CB 1.566 31.300 29.700 0.056 0.000 1.456 133 E HN 0.230 nan 8.360 nan 0.000 0.427 134 G N 1.295 110.063 108.800 -0.054 0.000 2.602 134 G HA2 -0.489 3.472 3.960 0.001 0.000 0.310 134 G HA3 -0.489 3.472 3.960 0.001 0.000 0.310 134 G C 0.955 175.737 174.900 -0.196 0.000 1.183 134 G CA 0.988 45.999 45.100 -0.147 0.000 0.979 134 G HN 0.699 nan 8.290 nan 0.000 0.545 135 E N 0.213 120.182 120.200 -0.385 0.000 2.171 135 E HA -0.067 4.284 4.350 0.001 0.000 0.197 135 E C 2.199 178.589 176.600 -0.351 0.000 0.997 135 E CA 1.751 57.872 56.400 -0.465 0.000 0.810 135 E CB -0.215 29.024 29.700 -0.768 0.000 0.738 135 E HN 0.570 nan 8.360 nan 0.000 0.467 136 F N -0.566 119.377 119.950 -0.012 0.000 2.765 136 F HA 0.114 4.642 4.527 0.001 0.000 0.302 136 F C 1.412 177.219 175.800 0.011 0.000 1.111 136 F CA 0.174 58.172 58.000 -0.004 0.000 1.359 136 F CB 0.705 39.660 39.000 -0.076 0.000 1.097 136 F HN 0.023 nan 8.300 nan 0.000 0.577 137 S N -1.370 114.401 115.700 0.118 0.000 3.082 137 S HA 0.355 4.826 4.470 0.001 0.000 0.253 137 S C 0.769 175.393 174.600 0.040 0.000 0.961 137 S CA -0.219 58.030 58.200 0.081 0.000 1.129 137 S CB -0.525 62.716 63.200 0.069 0.000 1.083 137 S HN 0.148 nan 8.310 nan 0.000 0.605 138 G N 1.646 110.461 108.800 0.026 0.000 2.466 138 G HA2 0.482 4.443 3.960 0.001 0.000 0.279 138 G HA3 0.482 4.443 3.960 0.001 0.000 0.279 138 G C -0.595 174.316 174.900 0.018 0.000 1.410 138 G CA -0.108 44.998 45.100 0.010 0.000 1.065 138 G HN 0.790 nan 8.290 nan 0.000 0.547 139 L N -1.906 119.330 121.223 0.020 0.000 2.445 139 L HA 0.648 4.989 4.340 0.001 0.000 0.262 139 L C -0.854 176.051 176.870 0.058 0.000 0.974 139 L CA -0.519 54.338 54.840 0.029 0.000 0.822 139 L CB 2.352 44.418 42.059 0.012 0.000 1.339 139 L HN 0.627 nan 8.230 nan 0.000 0.409 140 E N 2.023 122.264 120.200 0.069 0.000 2.266 140 E HA 0.566 4.917 4.350 0.001 0.000 0.268 140 E C -1.792 174.906 176.600 0.164 0.000 0.879 140 E CA -0.751 55.703 56.400 0.090 0.000 0.762 140 E CB 2.103 31.815 29.700 0.020 0.000 1.199 140 E HN 0.820 nan 8.360 nan 0.000 0.422 141 H N -0.724 118.336 119.070 -0.018 0.000 3.046 141 H HA 0.433 4.990 4.556 0.001 0.000 0.363 141 H C -1.334 173.985 175.328 -0.015 0.000 1.203 141 H CA -1.018 55.020 56.048 -0.015 0.000 1.169 141 H CB 1.548 31.303 29.762 -0.012 0.000 1.851 141 H HN 0.315 nan 8.280 nan 0.000 0.546 142 E N 2.259 122.418 120.200 -0.069 0.000 2.121 142 E HA 0.260 4.611 4.350 0.001 0.000 0.255 142 E C -0.453 176.124 176.600 -0.038 0.000 0.906 142 E CA -0.349 55.982 56.400 -0.115 0.000 0.745 142 E CB 1.019 30.684 29.700 -0.057 0.000 1.155 142 E HN 0.669 nan 8.360 nan 0.000 0.424 143 S N 2.212 117.874 115.700 -0.064 0.000 2.475 143 S HA 0.050 4.521 4.470 0.001 0.000 0.224 143 S C 0.358 174.968 174.600 0.016 0.000 1.042 143 S CA 0.077 58.313 58.200 0.061 0.000 0.935 143 S CB 0.764 64.082 63.200 0.197 0.000 0.801 143 S HN 0.506 nan 8.310 nan 0.000 0.509 144 V N 1.800 121.701 119.914 -0.021 0.000 2.513 144 V HA 0.629 4.750 4.120 0.001 0.000 0.299 144 V C -3.229 172.847 176.094 -0.030 0.000 1.035 144 V CA -2.776 59.514 62.300 -0.017 0.000 0.889 144 V CB 1.329 33.143 31.823 -0.016 0.000 0.988 144 V HN -0.086 nan 8.190 nan 0.000 0.440 145 P HA 0.321 nan 4.420 nan 0.000 0.262 145 P C 0.885 178.169 177.300 -0.027 0.000 1.182 145 P CA 1.745 64.831 63.100 -0.022 0.000 0.761 145 P CB 0.730 32.421 31.700 -0.015 0.000 0.795 146 G N 1.365 110.146 108.800 -0.032 0.000 2.157 146 G HA2 -0.174 3.787 3.960 0.001 0.000 0.248 146 G HA3 -0.174 3.787 3.960 0.001 0.000 0.248 146 G C -0.147 174.727 174.900 -0.043 0.000 0.979 146 G CA -0.185 44.896 45.100 -0.033 0.000 0.650 146 G HN 0.538 nan 8.290 nan 0.000 0.529 147 V N 0.794 120.673 119.914 -0.058 0.000 2.447 147 V HA 0.596 4.717 4.120 0.001 0.000 0.292 147 V C 0.077 176.098 176.094 -0.122 0.000 1.021 147 V CA -0.808 61.445 62.300 -0.078 0.000 0.850 147 V CB 1.909 33.687 31.823 -0.075 0.000 1.005 147 V HN 0.257 nan 8.190 nan 0.000 0.426 148 V N 4.408 124.253 119.914 -0.114 0.000 2.435 148 V HA 0.492 4.612 4.120 0.001 0.000 0.290 148 V C -0.045 175.956 176.094 -0.155 0.000 1.030 148 V CA -0.448 61.766 62.300 -0.143 0.000 0.881 148 V CB 1.824 33.593 31.823 -0.090 0.000 0.983 148 V HN 0.919 nan 8.190 nan 0.000 0.445 149 E N 2.482 122.538 120.200 -0.240 0.000 2.187 149 E HA 0.572 4.922 4.350 0.001 0.000 0.268 149 E C -1.078 175.506 176.600 -0.027 0.000 0.896 149 E CA -0.375 55.932 56.400 -0.155 0.000 0.766 149 E CB 1.742 31.306 29.700 -0.226 0.000 1.142 149 E HN 0.675 nan 8.360 nan 0.000 0.408 150 S N 3.642 119.344 115.700 0.004 0.000 2.454 150 S HA 0.480 4.951 4.470 0.001 0.000 0.306 150 S C -0.647 173.976 174.600 0.037 0.000 1.100 150 S CA -0.654 57.560 58.200 0.023 0.000 1.087 150 S CB 0.648 63.842 63.200 -0.010 0.000 1.019 150 S HN 0.410 nan 8.310 nan 0.000 0.480 151 L N 3.702 124.952 121.223 0.045 0.000 2.345 151 L HA 0.510 4.850 4.340 0.001 0.000 0.274 151 L C -0.235 176.641 176.870 0.008 0.000 0.999 151 L CA -0.375 54.483 54.840 0.029 0.000 0.849 151 L CB 1.010 43.090 42.059 0.035 0.000 1.220 151 L HN 0.398 nan 8.230 nan 0.000 0.422 152 K N 2.486 122.884 120.400 -0.004 0.000 2.259 152 K HA 0.761 5.082 4.320 0.001 0.000 0.249 152 K C -0.789 175.803 176.600 -0.013 0.000 0.942 152 K CA -0.824 55.452 56.287 -0.019 0.000 0.816 152 K CB 3.170 35.642 32.500 -0.047 0.000 1.155 152 K HN 0.348 nan 8.250 nan 0.000 0.428 153 V N -0.595 119.312 119.914 -0.010 0.000 2.815 153 V HA 0.738 4.859 4.120 0.001 0.000 0.314 153 V C -0.814 175.280 176.094 0.001 0.000 1.064 153 V CA -0.994 61.306 62.300 -0.000 0.000 0.952 153 V CB 1.640 33.468 31.823 0.009 0.000 1.020 153 V HN 0.862 nan 8.190 nan 0.000 0.439 154 M N 4.728 124.337 119.600 0.015 0.000 2.204 154 M HA 0.736 5.217 4.480 0.001 0.000 0.293 154 M C -0.523 175.806 176.300 0.048 0.000 0.994 154 M CA 0.113 55.435 55.300 0.037 0.000 0.925 154 M CB 1.830 34.457 32.600 0.045 0.000 1.577 154 M HN 1.216 nan 8.290 nan 0.000 0.439 155 T N 1.264 115.850 114.554 0.054 0.000 2.908 155 T HA 0.506 4.856 4.350 0.001 0.000 0.290 155 T C 0.670 175.397 174.700 0.046 0.000 1.034 155 T CA -0.751 61.374 62.100 0.042 0.000 1.010 155 T CB 1.724 70.608 68.868 0.026 0.000 1.068 155 T HN 0.958 nan 8.240 nan 0.000 0.481 156 R N 0.964 121.484 120.500 0.033 0.000 2.092 156 R HA 0.079 4.420 4.340 0.001 0.000 0.231 156 R C -1.205 175.103 176.300 0.014 0.000 1.119 156 R CA 0.986 57.102 56.100 0.026 0.000 0.970 156 R CB -1.819 28.492 30.300 0.019 0.000 0.864 156 R HN 0.444 nan 8.270 nan 0.000 0.440 157 P HA -0.055 nan 4.420 nan 0.000 0.216 157 P C 0.623 177.904 177.300 -0.031 0.000 1.153 157 P CA 1.272 64.365 63.100 -0.012 0.000 0.848 157 P CB 0.043 31.735 31.700 -0.014 0.000 0.787 158 K N -0.865 119.524 120.400 -0.020 0.000 2.097 158 K HA -0.100 4.221 4.320 0.001 0.000 0.206 158 K C 2.210 178.810 176.600 0.000 0.000 1.049 158 K CA 1.906 58.173 56.287 -0.034 0.000 0.933 158 K CB -1.292 31.212 32.500 0.006 0.000 0.717 158 K HN 0.185 nan 8.250 nan 0.000 0.442 159 T N -1.003 113.575 114.554 0.041 0.000 2.985 159 T HA -0.016 4.335 4.350 0.001 0.000 0.266 159 T C 1.498 176.187 174.700 -0.018 0.000 1.076 159 T CA 0.808 62.939 62.100 0.050 0.000 1.135 159 T CB -0.064 68.870 68.868 0.109 0.000 0.890 159 T HN 0.205 nan 8.240 nan 0.000 0.480 160 E N 0.561 120.757 120.200 -0.007 0.000 2.077 160 E HA -0.089 4.261 4.350 0.001 0.000 0.193 160 E C 2.641 179.261 176.600 0.034 0.000 0.989 160 E CA 0.834 57.243 56.400 0.015 0.000 0.800 160 E CB -0.096 29.614 29.700 0.017 0.000 0.746 160 E HN 0.446 nan 8.360 nan 0.000 0.452 161 R N 0.321 120.807 120.500 -0.023 0.000 2.080 161 R HA -0.181 4.160 4.340 0.001 0.000 0.236 161 R C 2.415 178.778 176.300 0.104 0.000 1.137 161 R CA 1.257 57.323 56.100 -0.058 0.000 0.943 161 R CB -0.377 29.675 30.300 -0.414 0.000 0.846 161 R HN 0.142 nan 8.270 nan 0.000 0.431 162 I N 0.700 121.324 120.570 0.089 0.000 2.394 162 I HA -0.168 4.003 4.170 0.001 0.000 0.251 162 I C 2.093 178.304 176.117 0.156 0.000 1.136 162 I CA 1.089 62.505 61.300 0.192 0.000 1.425 162 I CB -0.385 37.721 38.000 0.176 0.000 1.079 162 I HN 0.146 nan 8.210 nan 0.000 0.425 163 A N 0.488 123.346 122.820 0.063 0.000 1.865 163 A HA -0.234 4.087 4.320 0.001 0.000 0.217 163 A C 2.479 180.155 177.584 0.154 0.000 1.191 163 A CA 1.864 53.923 52.037 0.038 0.000 0.623 163 A CB -0.666 18.390 19.000 0.094 0.000 0.826 163 A HN 0.413 nan 8.150 nan 0.000 0.444 164 R N -2.047 118.590 120.500 0.228 0.000 2.096 164 R HA -0.111 4.230 4.340 0.001 0.000 0.235 164 R C 2.021 178.436 176.300 0.191 0.000 1.127 164 R CA 1.499 57.751 56.100 0.253 0.000 0.968 164 R CB -0.515 29.948 30.300 0.271 0.000 0.861 164 R HN 0.610 nan 8.270 nan 0.000 0.440 165 F N 1.456 121.474 119.950 0.114 0.000 2.095 165 F HA -0.221 4.307 4.527 0.001 0.000 0.298 165 F C 2.309 178.123 175.800 0.023 0.000 1.104 165 F CA 1.600 59.663 58.000 0.105 0.000 1.232 165 F CB -0.289 38.810 39.000 0.166 0.000 0.987 165 F HN -0.014 nan 8.300 nan 0.000 0.475 166 A N -0.129 122.749 122.820 0.095 0.000 1.898 166 A HA -0.139 4.182 4.320 0.001 0.000 0.216 166 A C 2.042 179.477 177.584 -0.248 0.000 1.181 166 A CA 1.660 53.627 52.037 -0.116 0.000 0.620 166 A CB -1.433 17.414 19.000 -0.255 0.000 0.819 166 A HN 0.418 nan 8.150 nan 0.000 0.442 167 F N 0.681 120.478 119.950 -0.256 0.000 2.146 167 F HA -0.109 4.419 4.527 0.001 0.000 0.298 167 F C 2.055 177.603 175.800 -0.420 0.000 1.096 167 F CA 1.427 59.111 58.000 -0.526 0.000 1.275 167 F CB -0.464 37.743 39.000 -1.321 0.000 1.008 167 F HN 0.200 nan 8.300 nan 0.000 0.480 168 D N -0.675 119.640 120.400 -0.143 0.000 2.178 168 D HA -0.205 4.436 4.640 0.001 0.000 0.201 168 D C 2.103 178.352 176.300 -0.085 0.000 0.980 168 D CA 1.038 55.020 54.000 -0.031 0.000 0.842 168 D CB -0.494 40.292 40.800 -0.024 0.000 0.948 168 D HN 0.252 nan 8.370 nan 0.000 0.472 169 F N 1.285 121.052 119.950 -0.305 0.000 2.187 169 F HA 0.011 4.539 4.527 0.001 0.000 0.295 169 F C 2.259 178.059 175.800 0.001 0.000 1.091 169 F CA 1.063 58.935 58.000 -0.214 0.000 1.308 169 F CB -0.045 38.751 39.000 -0.340 0.000 1.030 169 F HN -0.089 nan 8.300 nan 0.000 0.487 170 A N 0.164 123.107 122.820 0.205 0.000 1.883 170 A HA -0.257 4.064 4.320 0.001 0.000 0.217 170 A C 2.121 179.748 177.584 0.073 0.000 1.186 170 A CA 2.061 54.196 52.037 0.162 0.000 0.624 170 A CB -0.805 18.286 19.000 0.151 0.000 0.822 170 A HN 0.351 nan 8.150 nan 0.000 0.444 171 K N -0.049 120.381 120.400 0.051 0.000 2.009 171 K HA -0.160 4.161 4.320 0.001 0.000 0.210 171 K C 2.138 178.680 176.600 -0.097 0.000 1.049 171 K CA 2.077 58.380 56.287 0.027 0.000 0.929 171 K CB -0.216 32.335 32.500 0.084 0.000 0.714 171 K HN 0.459 nan 8.250 nan 0.000 0.440 172 K N -1.042 119.212 120.400 -0.243 0.000 2.097 172 K HA -0.128 4.192 4.320 0.001 0.000 0.205 172 K C 0.722 176.928 176.600 -0.655 0.000 1.050 172 K CA 1.400 57.380 56.287 -0.511 0.000 0.938 172 K CB 0.067 32.097 32.500 -0.784 0.000 0.718 172 K HN 0.256 nan 8.250 nan 0.000 0.442 173 Y N 0.756 120.912 120.300 -0.240 0.000 2.658 173 Y HA 0.231 4.782 4.550 0.001 0.000 0.276 173 Y C -0.222 175.632 175.900 -0.076 0.000 1.167 173 Y CA -0.635 57.350 58.100 -0.192 0.000 1.230 173 Y CB 0.247 38.519 38.460 -0.314 0.000 1.144 173 Y HN 0.056 nan 8.280 nan 0.000 0.529 174 N N 1.494 120.210 118.700 0.026 0.000 2.714 174 N HA -0.208 4.533 4.740 0.001 0.000 0.252 174 N C -0.485 175.077 175.510 0.086 0.000 1.014 174 N CA 0.573 53.653 53.050 0.049 0.000 0.735 174 N CB -0.526 37.983 38.487 0.038 0.000 0.924 174 N HN 0.295 nan 8.380 nan 0.000 0.540 175 R N 0.583 121.149 120.500 0.111 0.000 2.457 175 R HA 0.293 4.634 4.340 0.001 0.000 0.284 175 R C 1.385 177.758 176.300 0.121 0.000 1.024 175 R CA -0.080 56.097 56.100 0.129 0.000 1.025 175 R CB 0.717 31.118 30.300 0.168 0.000 1.063 175 R HN 0.151 nan 8.270 nan 0.000 0.493 176 K N -0.530 119.940 120.400 0.117 0.000 2.360 176 K HA 0.305 4.626 4.320 0.001 0.000 0.196 176 K C -0.351 176.327 176.600 0.130 0.000 1.049 176 K CA 0.255 56.610 56.287 0.113 0.000 1.049 176 K CB 0.900 33.453 32.500 0.089 0.000 0.881 176 K HN 0.299 nan 8.250 nan 0.000 0.542 177 S N 0.651 116.434 115.700 0.137 0.000 2.532 177 S HA 0.446 4.917 4.470 0.001 0.000 0.299 177 S C -1.143 173.543 174.600 0.143 0.000 1.105 177 S CA -0.688 57.600 58.200 0.147 0.000 1.018 177 S CB 2.057 65.341 63.200 0.139 0.000 1.021 177 S HN -0.167 nan 8.310 nan 0.000 0.483 178 V N 3.582 123.583 119.914 0.144 0.000 2.444 178 V HA 0.524 4.645 4.120 0.001 0.000 0.294 178 V C -0.320 175.826 176.094 0.087 0.000 1.022 178 V CA -0.499 61.832 62.300 0.051 0.000 0.850 178 V CB 1.926 33.663 31.823 -0.143 0.000 0.992 178 V HN 0.888 nan 8.190 nan 0.000 0.426 179 T N 4.374 118.978 114.554 0.083 0.000 2.786 179 T HA 0.651 5.001 4.350 0.001 0.000 0.283 179 T C 0.129 174.888 174.700 0.098 0.000 0.992 179 T CA -0.275 61.897 62.100 0.120 0.000 0.954 179 T CB 1.571 70.542 68.868 0.172 0.000 0.934 179 T HN 0.860 nan 8.240 nan 0.000 0.440 180 A N 3.275 126.187 122.820 0.153 0.000 2.366 180 A HA 0.616 4.937 4.320 0.001 0.000 0.272 180 A C -0.005 177.760 177.584 0.302 0.000 1.135 180 A CA -0.467 51.725 52.037 0.260 0.000 0.804 180 A CB 0.231 19.390 19.000 0.265 0.000 1.064 180 A HN 0.693 nan 8.150 nan 0.000 0.499 181 V N 4.765 124.842 119.914 0.271 0.000 2.370 181 V HA 0.580 4.701 4.120 0.001 0.000 0.283 181 V C -0.082 176.100 176.094 0.147 0.000 1.023 181 V CA -0.167 62.173 62.300 0.067 0.000 0.857 181 V CB 0.728 32.531 31.823 -0.033 0.000 0.985 181 V HN 1.226 nan 8.190 nan 0.000 0.443 182 H N 2.267 121.352 119.070 0.025 0.000 2.933 182 H HA 0.642 5.198 4.556 0.001 0.000 0.310 182 H C -0.722 174.541 175.328 -0.107 0.000 1.351 182 H CA -1.182 54.893 56.048 0.045 0.000 1.137 182 H CB 1.729 31.596 29.762 0.176 0.000 1.853 182 H HN 0.271 nan 8.280 nan 0.000 0.539 183 K N -0.004 120.509 120.400 0.188 0.000 3.237 183 K HA 0.531 4.852 4.320 0.001 0.000 0.197 183 K C 0.224 176.955 176.600 0.217 0.000 1.133 183 K CA 0.072 56.404 56.287 0.076 0.000 0.944 183 K CB 0.206 32.694 32.500 -0.020 0.000 0.952 183 K HN 0.651 nan 8.250 nan 0.000 0.515 184 A N 0.870 123.949 122.820 0.432 0.000 2.168 184 A HA -0.144 4.177 4.320 0.001 0.000 0.215 184 A C 1.614 179.273 177.584 0.125 0.000 1.152 184 A CA 1.160 53.309 52.037 0.187 0.000 0.716 184 A CB -0.375 18.621 19.000 -0.007 0.000 0.794 184 A HN 0.667 nan 8.150 nan 0.000 0.465 185 N N 0.559 119.336 118.700 0.129 0.000 2.244 185 N HA -0.099 4.642 4.740 0.001 0.000 0.183 185 N C 1.345 176.885 175.510 0.049 0.000 1.016 185 N CA 1.838 54.932 53.050 0.073 0.000 0.866 185 N CB -0.370 38.148 38.487 0.052 0.000 0.980 185 N HN 0.560 nan 8.380 nan 0.000 0.430 186 I N -0.363 120.236 120.570 0.049 0.000 2.900 186 I HA 0.112 4.282 4.170 0.001 0.000 0.251 186 I C 0.519 176.662 176.117 0.043 0.000 1.102 186 I CA 0.190 61.512 61.300 0.037 0.000 1.457 186 I CB -0.024 37.992 38.000 0.027 0.000 1.285 186 I HN -0.074 nan 8.210 nan 0.000 0.459 187 M N 2.710 122.345 119.600 0.058 0.000 3.436 187 M HA 0.136 4.616 4.480 0.001 0.000 0.240 187 M C 0.895 177.229 176.300 0.057 0.000 1.469 187 M CA 0.451 55.786 55.300 0.057 0.000 1.622 187 M CB -0.545 32.098 32.600 0.071 0.000 1.098 187 M HN 0.174 nan 8.290 nan 0.000 0.568 188 K N -0.041 120.386 120.400 0.044 0.000 2.209 188 K HA -0.132 4.188 4.320 0.001 0.000 0.204 188 K C 1.557 178.177 176.600 0.033 0.000 1.048 188 K CA 0.951 57.261 56.287 0.038 0.000 0.940 188 K CB 0.147 32.665 32.500 0.031 0.000 0.729 188 K HN 0.282 nan 8.250 nan 0.000 0.451 189 L N 0.309 121.552 121.223 0.034 0.000 2.062 189 L HA 0.047 4.387 4.340 0.001 0.000 0.202 189 L C 2.350 179.246 176.870 0.042 0.000 1.079 189 L CA 1.806 56.665 54.840 0.032 0.000 0.755 189 L CB -1.064 41.011 42.059 0.027 0.000 0.913 189 L HN 0.172 nan 8.230 nan 0.000 0.445 190 G N -1.370 107.458 108.800 0.047 0.000 2.414 190 G HA2 -0.235 3.726 3.960 0.001 0.000 0.215 190 G HA3 -0.235 3.726 3.960 0.001 0.000 0.215 190 G C 1.086 176.041 174.900 0.090 0.000 1.188 190 G CA 0.857 45.992 45.100 0.057 0.000 0.783 190 G HN 0.367 nan 8.290 nan 0.000 0.537 191 D N 0.256 120.711 120.400 0.092 0.000 2.317 191 D HA 0.084 4.725 4.640 0.001 0.000 0.211 191 D C 2.524 178.871 176.300 0.079 0.000 0.966 191 D CA 0.814 54.894 54.000 0.133 0.000 0.876 191 D CB -0.316 40.587 40.800 0.171 0.000 0.927 191 D HN 0.279 nan 8.370 nan 0.000 0.519 192 G N 0.923 109.746 108.800 0.039 0.000 2.433 192 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 192 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 192 G C 1.546 176.456 174.900 0.017 0.000 1.186 192 G CA 0.526 45.622 45.100 -0.008 0.000 0.779 192 G HN 0.260 nan 8.290 nan 0.000 0.543 193 L N -0.288 120.970 121.223 0.057 0.000 2.013 193 L HA -0.059 4.282 4.340 0.001 0.000 0.212 193 L C 2.472 179.392 176.870 0.084 0.000 1.073 193 L CA 1.966 56.844 54.840 0.064 0.000 0.753 193 L CB -0.666 41.440 42.059 0.078 0.000 0.890 193 L HN 0.239 nan 8.230 nan 0.000 0.432 194 F N 0.286 120.230 119.950 -0.010 0.000 2.051 194 F HA -0.223 4.304 4.527 0.001 0.000 0.296 194 F C 2.834 178.631 175.800 -0.006 0.000 1.122 194 F CA 2.169 60.175 58.000 0.010 0.000 1.201 194 F CB -0.421 38.603 39.000 0.041 0.000 0.978 194 F HN 0.084 nan 8.300 nan 0.000 0.472 195 R N 0.424 120.974 120.500 0.083 0.000 2.091 195 R HA -0.209 4.132 4.340 0.001 0.000 0.238 195 R C 1.935 178.196 176.300 -0.064 0.000 1.136 195 R CA 2.014 58.072 56.100 -0.070 0.000 0.959 195 R CB -0.548 29.517 30.300 -0.391 0.000 0.856 195 R HN 0.312 nan 8.270 nan 0.000 0.437 196 N N 0.774 119.443 118.700 -0.051 0.000 2.106 196 N HA -0.126 4.615 4.740 0.001 0.000 0.188 196 N C 1.935 177.429 175.510 -0.026 0.000 1.029 196 N CA 1.454 54.489 53.050 -0.025 0.000 0.848 196 N CB -0.272 38.207 38.487 -0.012 0.000 1.007 196 N HN 0.294 nan 8.380 nan 0.000 0.423 197 I N 1.033 121.570 120.570 -0.055 0.000 2.226 197 I HA -0.202 3.969 4.170 0.001 0.000 0.245 197 I C 1.822 177.915 176.117 -0.040 0.000 1.100 197 I CA 0.694 61.963 61.300 -0.052 0.000 1.374 197 I CB -0.124 37.832 38.000 -0.074 0.000 1.057 197 I HN 0.054 nan 8.210 nan 0.000 0.413 198 I N 0.773 121.273 120.570 -0.116 0.000 2.202 198 I HA -0.243 3.927 4.170 0.001 0.000 0.242 198 I C 2.905 179.118 176.117 0.160 0.000 1.091 198 I CA 2.248 63.542 61.300 -0.009 0.000 1.368 198 I CB -1.762 36.144 38.000 -0.157 0.000 1.058 198 I HN 0.394 nan 8.210 nan 0.000 0.410 199 T N -1.227 113.380 114.554 0.087 0.000 2.821 199 T HA -0.149 4.202 4.350 0.001 0.000 0.267 199 T C 1.655 176.391 174.700 0.061 0.000 1.046 199 T CA 1.229 63.392 62.100 0.104 0.000 1.139 199 T CB -0.389 68.524 68.868 0.075 0.000 0.871 199 T HN 0.398 nan 8.240 nan 0.000 0.454 200 E N 0.937 121.159 120.200 0.037 0.000 2.047 200 E HA 0.042 4.393 4.350 0.001 0.000 0.191 200 E C 2.242 178.843 176.600 0.002 0.000 0.987 200 E CA 1.178 57.587 56.400 0.014 0.000 0.799 200 E CB -0.257 29.449 29.700 0.010 0.000 0.752 200 E HN 0.503 nan 8.360 nan 0.000 0.449 201 I N 1.064 121.653 120.570 0.031 0.000 2.454 201 I HA -0.161 4.010 4.170 0.001 0.000 0.254 201 I C 2.378 178.411 176.117 -0.140 0.000 1.156 201 I CA 0.941 62.258 61.300 0.029 0.000 1.433 201 I CB -0.534 37.556 38.000 0.150 0.000 1.082 201 I HN 0.185 nan 8.210 nan 0.000 0.432 202 G N 0.310 108.969 108.800 -0.234 0.000 2.404 202 G HA2 -0.225 3.736 3.960 0.001 0.000 0.215 202 G HA3 -0.225 3.736 3.960 0.001 0.000 0.215 202 G C 1.551 176.325 174.900 -0.211 0.000 1.174 202 G CA 0.296 45.097 45.100 -0.498 0.000 0.780 202 G HN 0.374 nan 8.290 nan 0.000 0.537 203 Q N -0.022 119.725 119.800 -0.088 0.000 2.123 203 Q HA 0.042 4.383 4.340 0.001 0.000 0.199 203 Q C 2.529 178.489 176.000 -0.067 0.000 0.966 203 Q CA 1.064 56.835 55.803 -0.053 0.000 0.845 203 Q CB 0.000 28.727 28.738 -0.019 0.000 0.907 203 Q HN 0.397 nan 8.270 nan 0.000 0.439 204 K N 0.310 120.666 120.400 -0.073 0.000 2.137 204 K HA -0.039 4.282 4.320 0.001 0.000 0.202 204 K C 1.491 178.010 176.600 -0.136 0.000 1.052 204 K CA 0.966 57.205 56.287 -0.081 0.000 0.961 204 K CB 0.290 32.756 32.500 -0.057 0.000 0.741 204 K HN 0.174 nan 8.250 nan 0.000 0.452 205 E N -0.850 119.240 120.200 -0.182 0.000 2.447 205 E HA 0.048 4.399 4.350 0.001 0.000 0.204 205 E C -0.489 175.682 176.600 -0.714 0.000 0.977 205 E CA 0.220 56.380 56.400 -0.400 0.000 0.950 205 E CB 0.625 30.094 29.700 -0.385 0.000 0.975 205 E HN 0.205 nan 8.360 nan 0.000 0.496 206 Y N -0.119 120.018 120.300 -0.271 0.000 2.513 206 Y HA 0.248 4.799 4.550 0.001 0.000 0.341 206 Y C -2.231 173.552 175.900 -0.194 0.000 1.075 206 Y CA -1.924 56.023 58.100 -0.255 0.000 1.190 206 Y CB 1.165 39.372 38.460 -0.422 0.000 1.111 206 Y HN 0.027 nan 8.280 nan 0.000 0.644 207 P HA -0.039 nan 4.420 nan 0.000 0.222 207 P C 0.757 178.067 177.300 0.016 0.000 1.153 207 P CA 1.211 64.298 63.100 -0.021 0.000 0.798 207 P CB 0.542 32.221 31.700 -0.036 0.000 0.796 208 D N -0.606 119.814 120.400 0.032 0.000 2.378 208 D HA 0.007 4.648 4.640 0.001 0.000 0.222 208 D C 0.697 177.046 176.300 0.082 0.000 0.980 208 D CA 0.739 54.770 54.000 0.050 0.000 0.907 208 D CB -0.135 40.694 40.800 0.049 0.000 0.899 208 D HN 0.265 nan 8.370 nan 0.000 0.527 209 I N 1.003 121.636 120.570 0.105 0.000 2.404 209 I HA 0.115 4.286 4.170 0.001 0.000 0.293 209 I C -0.335 175.873 176.117 0.150 0.000 0.992 209 I CA -0.957 60.435 61.300 0.153 0.000 1.149 209 I CB 1.795 39.941 38.000 0.245 0.000 1.315 209 I HN -0.393 nan 8.210 nan 0.000 0.446 210 D N 5.795 126.286 120.400 0.152 0.000 2.339 210 D HA 0.238 4.879 4.640 0.001 0.000 0.256 210 D C -0.266 176.151 176.300 0.196 0.000 1.214 210 D CA 0.123 54.209 54.000 0.142 0.000 0.877 210 D CB 1.151 42.020 40.800 0.115 0.000 1.111 210 D HN 0.031 nan 8.370 nan 0.000 0.478 211 V N 1.775 121.806 119.914 0.195 0.000 2.716 211 V HA 0.739 4.860 4.120 0.001 0.000 0.304 211 V C 0.476 176.672 176.094 0.170 0.000 1.053 211 V CA -0.597 61.845 62.300 0.236 0.000 0.984 211 V CB 1.533 33.507 31.823 0.252 0.000 1.021 211 V HN 0.730 nan 8.190 nan 0.000 0.467 212 S N 1.488 117.291 115.700 0.171 0.000 2.636 212 S HA 0.752 5.223 4.470 0.001 0.000 0.268 212 S C -0.962 173.744 174.600 0.176 0.000 1.159 212 S CA -0.875 57.419 58.200 0.156 0.000 0.815 212 S CB 1.827 65.117 63.200 0.149 0.000 1.130 212 S HN 0.659 nan 8.310 nan 0.000 0.471 213 S N 0.208 116.019 115.700 0.185 0.000 2.570 213 S HA 0.846 5.317 4.470 0.001 0.000 0.286 213 S C -1.232 173.470 174.600 0.169 0.000 1.099 213 S CA -0.731 57.617 58.200 0.247 0.000 0.913 213 S CB 1.514 64.924 63.200 0.349 0.000 1.085 213 S HN 0.859 nan 8.310 nan 0.000 0.480 214 I N 1.761 122.360 120.570 0.048 0.000 2.722 214 I HA 0.447 4.618 4.170 0.001 0.000 0.292 214 I C -1.543 174.330 176.117 -0.407 0.000 1.267 214 I CA -0.924 60.331 61.300 -0.076 0.000 1.036 214 I CB 1.101 39.119 38.000 0.031 0.000 1.281 214 I HN 0.656 nan 8.210 nan 0.000 0.423 215 I N 7.069 127.429 120.570 -0.349 0.000 2.692 215 I HA 0.027 4.198 4.170 0.001 0.000 0.284 215 I C 1.226 177.137 176.117 -0.343 0.000 1.159 215 I CA 0.210 61.256 61.300 -0.424 0.000 1.423 215 I CB 1.428 39.307 38.000 -0.202 0.000 1.380 215 I HN 0.500 nan 8.210 nan 0.000 0.580 216 V N 5.102 124.760 119.914 -0.427 0.000 2.427 216 V HA -0.264 3.857 4.120 0.001 0.000 0.248 216 V C 1.878 177.794 176.094 -0.297 0.000 1.051 216 V CA 2.591 64.629 62.300 -0.436 0.000 1.048 216 V CB -0.572 30.771 31.823 -0.800 0.000 0.666 216 V HN 1.051 nan 8.190 nan 0.000 0.456 217 D N -0.374 119.879 120.400 -0.246 0.000 2.097 217 D HA -0.269 4.372 4.640 0.001 0.000 0.195 217 D C 2.045 178.282 176.300 -0.105 0.000 0.989 217 D CA 1.981 55.888 54.000 -0.154 0.000 0.827 217 D CB -1.189 39.539 40.800 -0.120 0.000 0.966 217 D HN 0.599 nan 8.370 nan 0.000 0.456 218 N N 0.537 119.181 118.700 -0.093 0.000 2.205 218 N HA -0.184 4.557 4.740 0.001 0.000 0.186 218 N C 1.764 177.267 175.510 -0.011 0.000 1.015 218 N CA 1.292 54.318 53.050 -0.041 0.000 0.862 218 N CB -0.085 38.385 38.487 -0.028 0.000 0.986 218 N HN 0.281 nan 8.380 nan 0.000 0.429 219 A N 0.136 122.914 122.820 -0.070 0.000 1.929 219 A HA -0.020 4.301 4.320 0.001 0.000 0.216 219 A C 2.423 179.956 177.584 -0.086 0.000 1.176 219 A CA 1.217 53.205 52.037 -0.082 0.000 0.628 219 A CB -0.491 18.357 19.000 -0.252 0.000 0.816 219 A HN 0.334 nan 8.150 nan 0.000 0.444 220 S N -0.678 114.960 115.700 -0.103 0.000 2.356 220 S HA -0.198 4.273 4.470 0.001 0.000 0.223 220 S C 2.063 176.645 174.600 -0.031 0.000 1.032 220 S CA 1.702 59.852 58.200 -0.082 0.000 1.005 220 S CB -0.393 62.754 63.200 -0.087 0.000 0.867 220 S HN 0.645 nan 8.310 nan 0.000 0.449 221 M N 0.923 120.513 119.600 -0.016 0.000 2.065 221 M HA -0.199 4.282 4.480 0.001 0.000 0.259 221 M C 2.233 178.559 176.300 0.043 0.000 1.069 221 M CA 1.668 56.971 55.300 0.005 0.000 1.110 221 M CB -0.220 32.381 32.600 0.001 0.000 1.328 221 M HN 0.158 nan 8.290 nan 0.000 0.405 222 Q N 0.016 119.874 119.800 0.097 0.000 2.226 222 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 222 Q C 1.761 177.913 176.000 0.253 0.000 0.975 222 Q CA 1.949 57.853 55.803 0.169 0.000 0.866 222 Q CB -0.326 28.596 28.738 0.306 0.000 0.915 222 Q HN 0.649 nan 8.270 nan 0.000 0.440 223 A N -0.718 122.240 122.820 0.230 0.000 1.930 223 A HA -0.061 4.260 4.320 0.001 0.000 0.215 223 A C 2.002 179.615 177.584 0.047 0.000 1.176 223 A CA 1.351 53.493 52.037 0.175 0.000 0.632 223 A CB -0.576 18.417 19.000 -0.011 0.000 0.819 223 A HN 0.332 nan 8.150 nan 0.000 0.445 224 V N -3.359 116.564 119.914 0.014 0.000 2.951 224 V HA 0.261 4.382 4.120 0.001 0.000 0.255 224 V C 2.164 178.257 176.094 -0.002 0.000 1.088 224 V CA 1.463 63.756 62.300 -0.012 0.000 1.109 224 V CB -0.644 31.167 31.823 -0.020 0.000 0.724 224 V HN 0.433 nan 8.190 nan 0.000 0.471 225 A N 0.940 123.767 122.820 0.013 0.000 1.920 225 A HA 0.300 4.621 4.320 0.001 0.000 0.209 225 A C 1.471 179.062 177.584 0.011 0.000 1.229 225 A CA 0.639 52.682 52.037 0.011 0.000 0.671 225 A CB 0.100 19.107 19.000 0.011 0.000 0.886 225 A HN 0.608 nan 8.150 nan 0.000 0.461 226 K N -0.415 119.987 120.400 0.005 0.000 3.029 226 K HA 0.269 4.590 4.320 0.001 0.000 0.169 226 K C -2.600 173.956 176.600 -0.073 0.000 1.090 226 K CA -1.453 54.826 56.287 -0.013 0.000 0.883 226 K CB 1.500 33.980 32.500 -0.034 0.000 1.080 226 K HN 0.049 nan 8.250 nan 0.000 0.613 227 P HA -0.154 nan 4.420 nan 0.000 0.223 227 P C 0.455 177.671 177.300 -0.140 0.000 1.144 227 P CA 1.220 64.279 63.100 -0.068 0.000 0.783 227 P CB 0.085 31.669 31.700 -0.192 0.000 0.771 228 H N -0.656 118.388 119.070 -0.042 0.000 2.502 228 H HA -0.051 4.506 4.556 0.001 0.000 0.283 228 H C 2.170 177.439 175.328 -0.098 0.000 1.015 228 H CA 0.924 56.950 56.048 -0.036 0.000 1.298 228 H CB -0.368 29.376 29.762 -0.029 0.000 1.411 228 H HN 0.336 nan 8.280 nan 0.000 0.556 229 Q N 0.462 120.155 119.800 -0.178 0.000 2.369 229 Q HA -0.054 4.287 4.340 0.001 0.000 0.206 229 Q C -0.287 175.514 176.000 -0.332 0.000 0.963 229 Q CA 0.558 56.170 55.803 -0.319 0.000 0.894 229 Q CB 0.068 28.497 28.738 -0.515 0.000 0.965 229 Q HN 0.347 nan 8.270 nan 0.000 0.475 230 F N 0.433 120.409 119.950 0.043 0.000 2.399 230 F HA 0.284 4.811 4.527 0.001 0.000 0.328 230 F C 0.824 176.660 175.800 0.060 0.000 1.084 230 F CA -0.942 57.083 58.000 0.041 0.000 1.053 230 F CB 1.358 40.367 39.000 0.016 0.000 1.209 230 F HN -0.064 nan 8.300 nan 0.000 0.502 231 D N 0.103 120.680 120.400 0.294 0.000 3.028 231 D HA 0.160 4.801 4.640 0.001 0.000 0.205 231 D C -0.832 175.579 176.300 0.184 0.000 1.489 231 D CA 0.566 54.688 54.000 0.202 0.000 1.452 231 D CB 0.464 41.364 40.800 0.166 0.000 1.052 231 D HN 0.079 nan 8.370 nan 0.000 0.221 232 V N 2.808 122.814 119.914 0.154 0.000 2.370 232 V HA 0.414 4.534 4.120 0.001 0.000 0.283 232 V C -0.152 175.979 176.094 0.063 0.000 1.023 232 V CA -0.544 61.821 62.300 0.110 0.000 0.857 232 V CB 1.400 33.281 31.823 0.096 0.000 0.985 232 V HN 0.173 nan 8.190 nan 0.000 0.443 233 L N 5.866 127.109 121.223 0.033 0.000 2.282 233 L HA 0.612 4.952 4.340 0.001 0.000 0.288 233 L C -0.543 176.336 176.870 0.015 0.000 1.033 233 L CA -0.695 54.139 54.840 -0.010 0.000 0.807 233 L CB 1.753 43.757 42.059 -0.091 0.000 1.209 233 L HN 0.365 nan 8.230 nan 0.000 0.423 234 V N 1.606 121.548 119.914 0.045 0.000 2.398 234 V HA 0.692 4.812 4.120 0.001 0.000 0.286 234 V C 0.201 176.449 176.094 0.257 0.000 1.026 234 V CA -0.441 61.928 62.300 0.115 0.000 0.868 234 V CB 1.497 33.361 31.823 0.068 0.000 0.982 234 V HN 0.902 nan 8.190 nan 0.000 0.443 235 T N 3.016 117.705 114.554 0.225 0.000 2.900 235 T HA 0.667 5.017 4.350 0.001 0.000 0.303 235 T C -3.117 171.543 174.700 -0.066 0.000 1.142 235 T CA -2.171 59.994 62.100 0.109 0.000 1.007 235 T CB 2.553 71.464 68.868 0.071 0.000 1.156 235 T HN 0.363 nan 8.240 nan 0.000 0.490 236 P HA 0.100 nan 4.420 nan 0.000 0.272 236 P C 1.298 178.416 177.300 -0.304 0.000 1.248 236 P CA -0.121 62.696 63.100 -0.471 0.000 0.799 236 P CB 0.321 31.578 31.700 -0.739 0.000 0.997 237 S N 0.737 116.283 115.700 -0.256 0.000 2.365 237 S HA -0.248 4.223 4.470 0.001 0.000 0.225 237 S C 1.735 176.118 174.600 -0.361 0.000 1.039 237 S CA 1.791 59.856 58.200 -0.225 0.000 1.033 237 S CB -1.351 61.602 63.200 -0.412 0.000 0.887 237 S HN 0.476 nan 8.310 nan 0.000 0.447 238 M N -0.128 119.135 119.600 -0.562 0.000 2.296 238 M HA 0.032 4.513 4.480 0.001 0.000 0.265 238 M C 1.130 177.226 176.300 -0.341 0.000 1.064 238 M CA 1.529 56.511 55.300 -0.530 0.000 1.109 238 M CB -1.576 30.653 32.600 -0.618 0.000 1.396 238 M HN 0.371 nan 8.290 nan 0.000 0.430 239 Y N 0.577 120.797 120.300 -0.133 0.000 2.449 239 Y HA 0.499 5.050 4.550 0.001 0.000 0.254 239 Y C 2.513 178.361 175.900 -0.087 0.000 1.140 239 Y CA -0.186 57.846 58.100 -0.113 0.000 1.272 239 Y CB -1.233 37.147 38.460 -0.134 0.000 1.114 239 Y HN 0.256 nan 8.280 nan 0.000 0.525 240 G N -0.528 108.284 108.800 0.019 0.000 2.394 240 G HA2 -0.177 3.784 3.960 0.001 0.000 0.215 240 G HA3 -0.177 3.784 3.960 0.001 0.000 0.215 240 G C 1.791 176.717 174.900 0.043 0.000 1.165 240 G CA 1.350 46.470 45.100 0.033 0.000 0.784 240 G HN 0.272 nan 8.290 nan 0.000 0.535 241 T N 1.276 115.853 114.554 0.037 0.000 2.652 241 T HA -0.105 4.246 4.350 0.001 0.000 0.267 241 T C 2.395 177.111 174.700 0.027 0.000 1.039 241 T CA 1.206 63.333 62.100 0.045 0.000 1.153 241 T CB -0.212 68.681 68.868 0.042 0.000 0.863 241 T HN 0.233 nan 8.240 nan 0.000 0.428 242 I N 0.662 121.242 120.570 0.018 0.000 2.099 242 I HA -0.175 3.995 4.170 0.001 0.000 0.239 242 I C 2.317 178.405 176.117 -0.047 0.000 1.066 242 I CA 1.338 62.635 61.300 -0.006 0.000 1.324 242 I CB -0.407 37.594 38.000 0.003 0.000 1.037 242 I HN 0.208 nan 8.210 nan 0.000 0.401 243 L N 0.341 121.531 121.223 -0.055 0.000 2.129 243 L HA -0.198 4.143 4.340 0.001 0.000 0.212 243 L C 2.578 179.337 176.870 -0.185 0.000 1.087 243 L CA 1.553 56.318 54.840 -0.125 0.000 0.757 243 L CB -1.179 40.809 42.059 -0.118 0.000 0.896 243 L HN 0.402 nan 8.230 nan 0.000 0.434 244 G N -0.587 108.167 108.800 -0.076 0.000 2.403 244 G HA2 -0.210 3.750 3.960 0.001 0.000 0.216 244 G HA3 -0.210 3.750 3.960 0.001 0.000 0.216 244 G C 1.419 176.252 174.900 -0.112 0.000 1.154 244 G CA 0.343 45.434 45.100 -0.016 0.000 0.784 244 G HN 0.316 nan 8.290 nan 0.000 0.538 245 N N 0.510 119.171 118.700 -0.065 0.000 2.270 245 N HA 0.016 4.757 4.740 0.001 0.000 0.181 245 N C 2.232 177.668 175.510 -0.124 0.000 1.016 245 N CA 0.472 53.490 53.050 -0.054 0.000 0.870 245 N CB 0.010 38.489 38.487 -0.013 0.000 0.979 245 N HN 0.324 nan 8.380 nan 0.000 0.431 246 I N 0.792 121.258 120.570 -0.172 0.000 2.226 246 I HA -0.165 4.006 4.170 0.001 0.000 0.245 246 I C 2.492 178.430 176.117 -0.298 0.000 1.100 246 I CA 1.178 62.365 61.300 -0.187 0.000 1.374 246 I CB -0.623 37.274 38.000 -0.172 0.000 1.057 246 I HN 0.110 nan 8.210 nan 0.000 0.413 247 G N 0.544 108.994 108.800 -0.583 0.000 2.440 247 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 247 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 247 G C 1.843 176.405 174.900 -0.563 0.000 1.154 247 G CA 0.924 45.394 45.100 -1.051 0.000 0.767 247 G HN 0.501 nan 8.290 nan 0.000 0.552 248 A N 1.155 123.818 122.820 -0.260 0.000 1.873 248 A HA 0.347 4.667 4.320 0.001 0.000 0.215 248 A C 2.855 180.449 177.584 0.015 0.000 1.186 248 A CA 2.176 54.267 52.037 0.090 0.000 0.616 248 A CB -0.919 18.158 19.000 0.129 0.000 0.823 248 A HN 0.800 nan 8.150 nan 0.000 0.442 249 A N -0.411 122.385 122.820 -0.040 0.000 1.883 249 A HA -0.106 4.215 4.320 0.001 0.000 0.217 249 A C 1.970 179.537 177.584 -0.029 0.000 1.186 249 A CA 1.844 53.863 52.037 -0.031 0.000 0.624 249 A CB -0.707 18.268 19.000 -0.042 0.000 0.822 249 A HN 0.403 nan 8.150 nan 0.000 0.444 250 L N -0.349 120.838 121.223 -0.059 0.000 2.137 250 L HA -0.208 4.133 4.340 0.001 0.000 0.213 250 L C 2.182 179.052 176.870 -0.000 0.000 1.085 250 L CA 2.209 57.022 54.840 -0.045 0.000 0.760 250 L CB -0.754 41.252 42.059 -0.088 0.000 0.893 250 L HN 0.734 nan 8.230 nan 0.000 0.434 251 I N -5.354 115.237 120.570 0.035 0.000 4.018 251 I HA 0.511 4.682 4.170 0.001 0.000 0.337 251 I C 1.183 177.332 176.117 0.054 0.000 1.327 251 I CA 0.530 61.871 61.300 0.068 0.000 1.100 251 I CB 0.276 38.355 38.000 0.131 0.000 1.025 251 I HN 0.152 nan 8.210 nan 0.000 0.396 252 G N 0.474 109.293 108.800 0.033 0.000 2.148 252 G HA2 0.236 4.197 3.960 0.001 0.000 0.157 252 G HA3 0.236 4.197 3.960 0.001 0.000 0.157 252 G C 0.465 175.368 174.900 0.004 0.000 1.012 252 G CA -0.296 44.814 45.100 0.016 0.000 0.677 252 G HN 1.463 nan 8.290 nan 0.000 0.506 253 G N -1.259 107.548 108.800 0.012 0.000 2.497 253 G HA2 0.352 4.313 3.960 0.001 0.000 0.686 253 G HA3 0.352 4.313 3.960 0.001 0.000 0.686 253 G C -1.314 173.575 174.900 -0.019 0.000 1.288 253 G CA 0.147 45.241 45.100 -0.010 0.000 0.899 253 G HN 0.433 nan 8.290 nan 0.000 0.608 254 P HA 0.030 nan 4.420 nan 0.000 0.220 254 P C 1.953 179.077 177.300 -0.293 0.000 1.148 254 P CA 1.835 64.858 63.100 -0.128 0.000 0.803 254 P CB -0.025 31.576 31.700 -0.164 0.000 0.782 255 G N -0.749 107.859 108.800 -0.319 0.000 2.625 255 G HA2 -0.126 3.835 3.960 0.001 0.000 0.214 255 G HA3 -0.126 3.835 3.960 0.001 0.000 0.214 255 G C 1.052 175.893 174.900 -0.099 0.000 1.132 255 G CA 0.324 45.244 45.100 -0.300 0.000 0.782 255 G HN 0.279 nan 8.290 nan 0.000 0.538 256 L N 0.309 121.501 121.223 -0.052 0.000 2.766 256 L HA 0.279 4.620 4.340 0.001 0.000 0.242 256 L C -0.224 176.659 176.870 0.021 0.000 1.136 256 L CA -0.189 54.660 54.840 0.015 0.000 0.933 256 L CB 1.123 43.207 42.059 0.041 0.000 1.241 256 L HN -0.124 nan 8.230 nan 0.000 0.522 257 V N 1.158 121.063 119.914 -0.015 0.000 2.311 257 V HA 0.509 4.630 4.120 0.001 0.000 0.275 257 V C 0.705 176.740 176.094 -0.100 0.000 1.022 257 V CA -0.735 61.510 62.300 -0.091 0.000 0.830 257 V CB 1.054 32.817 31.823 -0.100 0.000 1.012 257 V HN 0.220 nan 8.190 nan 0.000 0.452 258 A N 4.087 126.847 122.820 -0.100 0.000 2.425 258 A HA 0.791 5.112 4.320 0.001 0.000 0.242 258 A C 0.645 178.173 177.584 -0.093 0.000 1.077 258 A CA 0.490 52.499 52.037 -0.047 0.000 0.781 258 A CB 0.528 19.529 19.000 0.002 0.000 1.020 258 A HN 1.131 nan 8.150 nan 0.000 0.494 259 G N -1.466 107.319 108.800 -0.024 0.000 2.690 259 G HA2 0.799 4.759 3.960 0.001 0.000 0.291 259 G HA3 0.799 4.759 3.960 0.001 0.000 0.291 259 G C -0.959 173.925 174.900 -0.026 0.000 1.403 259 G CA 0.082 45.150 45.100 -0.054 0.000 0.864 259 G HN 1.828 nan 8.290 nan 0.000 0.480 260 A N 0.566 123.307 122.820 -0.132 0.000 2.574 260 A HA 0.808 5.129 4.320 0.001 0.000 0.297 260 A C -1.259 175.999 177.584 -0.543 0.000 1.062 260 A CA -0.879 50.882 52.037 -0.460 0.000 0.686 260 A CB 1.690 20.429 19.000 -0.434 0.000 1.285 260 A HN 0.545 nan 8.150 nan 0.000 0.403 261 N N 0.787 118.972 118.700 -0.859 0.000 2.354 261 N HA 0.648 5.389 4.740 0.001 0.000 0.287 261 N C -1.838 173.143 175.510 -0.881 0.000 1.016 261 N CA 0.086 52.739 53.050 -0.661 0.000 0.871 261 N CB 1.591 39.804 38.487 -0.457 0.000 1.299 261 N HN 0.470 nan 8.380 nan 0.000 0.482 262 F N 0.074 119.735 119.950 -0.482 0.000 2.532 262 F HA 0.641 5.168 4.527 0.001 0.000 0.321 262 F C 1.098 176.562 175.800 -0.560 0.000 1.089 262 F CA -0.607 57.133 58.000 -0.432 0.000 0.926 262 F CB 2.051 40.880 39.000 -0.286 0.000 1.168 262 F HN 0.366 nan 8.300 nan 0.000 0.459 263 G N 1.073 109.815 108.800 -0.097 0.000 3.016 263 G HA2 0.350 4.311 3.960 0.001 0.000 0.270 263 G HA3 0.350 4.311 3.960 0.001 0.000 0.270 263 G C 0.263 175.241 174.900 0.129 0.000 1.352 263 G CA -0.741 44.342 45.100 -0.030 0.000 1.060 263 G HN 0.639 nan 8.290 nan 0.000 0.538 264 R N -1.020 119.627 120.500 0.244 0.000 2.073 264 R HA -0.022 4.319 4.340 0.001 0.000 0.229 264 R C 0.796 177.123 176.300 0.046 0.000 1.120 264 R CA 1.728 57.947 56.100 0.197 0.000 0.967 264 R CB 0.031 30.442 30.300 0.185 0.000 0.862 264 R HN 0.467 nan 8.270 nan 0.000 0.436 265 D N -1.561 118.754 120.400 -0.142 0.000 2.417 265 D HA 0.071 4.712 4.640 0.001 0.000 0.207 265 D C -0.524 175.418 176.300 -0.597 0.000 1.075 265 D CA 0.427 54.157 54.000 -0.450 0.000 0.851 265 D CB 0.520 40.840 40.800 -0.801 0.000 0.976 265 D HN 0.133 nan 8.370 nan 0.000 0.505 266 Y N 0.116 120.465 120.300 0.083 0.000 2.536 266 Y HA 0.642 5.192 4.550 0.001 0.000 0.347 266 Y C -0.136 175.738 175.900 -0.042 0.000 1.000 266 Y CA -1.367 56.750 58.100 0.028 0.000 1.051 266 Y CB 2.142 40.591 38.460 -0.019 0.000 1.259 266 Y HN -0.244 nan 8.280 nan 0.000 0.468 267 A N 1.352 124.198 122.820 0.044 0.000 2.455 267 A HA 0.835 5.156 4.320 0.001 0.000 0.300 267 A C -1.931 175.434 177.584 -0.364 0.000 1.040 267 A CA -0.696 51.118 52.037 -0.371 0.000 0.697 267 A CB 1.424 20.115 19.000 -0.516 0.000 1.265 267 A HN 0.484 nan 8.150 nan 0.000 0.407 268 V N 2.563 122.086 119.914 -0.652 0.000 2.569 268 V HA 0.460 4.581 4.120 0.001 0.000 0.301 268 V C -1.212 174.528 176.094 -0.590 0.000 1.044 268 V CA -0.269 61.798 62.300 -0.387 0.000 0.874 268 V CB 1.196 32.868 31.823 -0.252 0.000 1.002 268 V HN 0.755 nan 8.190 nan 0.000 0.424 269 F N 3.545 123.372 119.950 -0.205 0.000 2.399 269 F HA 0.752 5.280 4.527 0.001 0.000 0.334 269 F C 0.473 176.193 175.800 -0.133 0.000 1.097 269 F CA -0.212 57.680 58.000 -0.181 0.000 1.076 269 F CB 1.558 40.483 39.000 -0.124 0.000 1.162 269 F HN 0.669 nan 8.300 nan 0.000 0.495 270 E N 1.906 122.122 120.200 0.027 0.000 2.389 270 E HA 0.349 4.699 4.350 0.001 0.000 0.281 270 E C -3.291 173.300 176.600 -0.015 0.000 1.072 270 E CA -2.405 53.983 56.400 -0.021 0.000 0.845 270 E CB 1.680 31.340 29.700 -0.067 0.000 1.239 270 E HN 0.088 nan 8.360 nan 0.000 0.434 271 P HA 0.042 nan 4.420 nan 0.000 0.261 271 P C 0.820 178.125 177.300 0.009 0.000 1.183 271 P CA 0.718 63.846 63.100 0.046 0.000 0.761 271 P CB 0.691 32.494 31.700 0.172 0.000 0.785 272 G N 2.045 110.821 108.800 -0.039 0.000 2.498 272 G HA2 -0.176 3.785 3.960 0.001 0.000 0.219 272 G HA3 -0.176 3.785 3.960 0.001 0.000 0.219 272 G C 1.195 176.094 174.900 -0.002 0.000 1.119 272 G CA 0.442 45.494 45.100 -0.081 0.000 0.766 272 G HN 0.467 nan 8.290 nan 0.000 0.552 273 S N -0.836 114.891 115.700 0.045 0.000 2.559 273 S HA 0.245 4.716 4.470 0.001 0.000 0.226 273 S C 1.149 175.797 174.600 0.081 0.000 1.000 273 S CA -0.384 57.871 58.200 0.091 0.000 0.948 273 S CB 0.365 63.631 63.200 0.111 0.000 0.870 273 S HN 0.308 nan 8.310 nan 0.000 0.497 274 R N 1.118 121.665 120.500 0.079 0.000 3.863 274 R HA -0.174 4.167 4.340 0.001 0.000 0.313 274 R C -0.268 176.097 176.300 0.108 0.000 1.202 274 R CA 0.750 56.880 56.100 0.051 0.000 0.852 274 R CB -3.095 27.214 30.300 0.014 0.000 1.292 274 R HN 0.602 nan 8.270 nan 0.000 0.519 275 H N -2.066 117.002 119.070 -0.004 0.000 2.690 275 H HA -0.222 4.335 4.556 0.001 0.000 0.309 275 H C 1.446 176.833 175.328 0.098 0.000 1.138 275 H CA 0.607 56.694 56.048 0.064 0.000 1.142 275 H CB -1.324 28.530 29.762 0.154 0.000 1.410 275 H HN 0.306 nan 8.280 nan 0.000 0.409 276 V N -2.052 117.940 119.914 0.130 0.000 2.231 276 V HA -0.249 3.872 4.120 0.001 0.000 0.250 276 V C 2.415 178.581 176.094 0.120 0.000 1.058 276 V CA 2.326 64.693 62.300 0.112 0.000 1.022 276 V CB -0.905 30.962 31.823 0.073 0.000 0.640 276 V HN 0.524 nan 8.190 nan 0.000 0.445 277 G N -0.694 108.154 108.800 0.079 0.000 2.985 277 G HA2 0.182 4.143 3.960 0.001 0.000 0.209 277 G HA3 0.182 4.143 3.960 0.001 0.000 0.209 277 G C 0.816 175.752 174.900 0.060 0.000 1.165 277 G CA -0.122 45.012 45.100 0.058 0.000 0.776 277 G HN 0.406 nan 8.290 nan 0.000 0.541 278 L N 2.129 123.414 121.223 0.104 0.000 3.029 278 L HA 0.241 4.581 4.340 0.001 0.000 0.231 278 L C 0.119 177.103 176.870 0.191 0.000 1.327 278 L CA 0.244 55.162 54.840 0.129 0.000 1.166 278 L CB 0.324 42.441 42.059 0.096 0.000 1.532 278 L HN 0.227 nan 8.230 nan 0.000 0.473 279 D N -0.969 119.498 120.400 0.111 0.000 2.369 279 D HA 0.009 4.650 4.640 0.001 0.000 0.211 279 D C 1.102 177.326 176.300 -0.127 0.000 1.077 279 D CA -0.273 53.678 54.000 -0.080 0.000 0.842 279 D CB -0.054 40.824 40.800 0.131 0.000 0.947 279 D HN 0.420 nan 8.370 nan 0.000 0.509 280 I N -0.953 119.582 120.570 -0.059 0.000 3.022 280 I HA 0.006 4.176 4.170 0.001 0.000 0.290 280 I C 0.156 176.222 176.117 -0.084 0.000 1.212 280 I CA 0.112 61.380 61.300 -0.052 0.000 1.377 280 I CB 0.191 38.174 38.000 -0.028 0.000 1.417 280 I HN -0.290 nan 8.210 nan 0.000 0.540 281 K N 6.661 127.014 120.400 -0.079 0.000 2.244 281 K HA 0.468 4.789 4.320 0.001 0.000 0.263 281 K C 0.014 176.580 176.600 -0.056 0.000 1.103 281 K CA -0.150 56.085 56.287 -0.085 0.000 0.966 281 K CB 1.198 33.648 32.500 -0.084 0.000 1.429 281 K HN 0.899 nan 8.250 nan 0.000 0.434 282 G N 1.678 110.447 108.800 -0.052 0.000 2.537 282 G HA2 0.326 4.286 3.960 0.001 0.000 0.323 282 G HA3 0.326 4.286 3.960 0.001 0.000 0.323 282 G C -0.679 174.195 174.900 -0.043 0.000 1.207 282 G CA -0.431 44.646 45.100 -0.039 0.000 0.976 282 G HN 0.322 nan 8.290 nan 0.000 0.487 283 Q N 0.532 120.312 119.800 -0.034 0.000 2.288 283 Q HA 0.140 4.480 4.340 0.001 0.000 0.254 283 Q C 0.730 176.714 176.000 -0.027 0.000 0.932 283 Q CA -0.172 55.611 55.803 -0.034 0.000 0.902 283 Q CB 0.844 29.566 28.738 -0.027 0.000 1.203 283 Q HN 0.845 nan 8.270 nan 0.000 0.415 284 N N 0.741 119.423 118.700 -0.029 0.000 2.721 284 N HA -0.232 4.509 4.740 0.001 0.000 0.249 284 N C 0.289 175.793 175.510 -0.010 0.000 1.072 284 N CA 0.520 53.560 53.050 -0.016 0.000 0.710 284 N CB -0.337 38.146 38.487 -0.007 0.000 0.993 284 N HN 0.457 nan 8.380 nan 0.000 0.547 285 V N -3.660 116.242 119.914 -0.020 0.000 3.612 285 V HA 0.549 4.670 4.120 0.001 0.000 0.268 285 V C 1.005 177.084 176.094 -0.024 0.000 1.365 285 V CA 0.627 62.915 62.300 -0.021 0.000 1.044 285 V CB 0.431 32.238 31.823 -0.027 0.000 0.820 285 V HN 0.381 nan 8.190 nan 0.000 0.444 286 A N 2.189 124.998 122.820 -0.018 0.000 2.462 286 A HA 0.375 4.696 4.320 0.001 0.000 0.243 286 A C 0.312 177.907 177.584 0.019 0.000 1.076 286 A CA 0.174 52.215 52.037 0.006 0.000 0.773 286 A CB -0.169 18.834 19.000 0.006 0.000 1.010 286 A HN 0.490 nan 8.150 nan 0.000 0.493 287 N N 1.796 120.512 118.700 0.028 0.000 2.430 287 N HA 0.305 5.046 4.740 0.001 0.000 0.265 287 N C -2.117 173.459 175.510 0.110 0.000 1.100 287 N CA -1.991 51.052 53.050 -0.012 0.000 0.961 287 N CB 1.153 39.590 38.487 -0.084 0.000 1.075 287 N HN 0.241 nan 8.380 nan 0.000 0.478 288 P HA 0.152 nan 4.420 nan 0.000 0.261 288 P C 0.772 178.176 177.300 0.173 0.000 1.268 288 P CA 0.216 63.409 63.100 0.155 0.000 0.833 288 P CB 0.384 32.182 31.700 0.164 0.000 1.231 289 T N 0.011 114.685 114.554 0.199 0.000 2.720 289 T HA -0.169 4.181 4.350 0.001 0.000 0.268 289 T C 1.903 176.666 174.700 0.105 0.000 1.037 289 T CA 1.907 64.117 62.100 0.184 0.000 1.144 289 T CB -0.704 68.257 68.868 0.155 0.000 0.864 289 T HN 0.094 nan 8.240 nan 0.000 0.444 290 A N 1.395 124.279 122.820 0.105 0.000 1.858 290 A HA -0.096 4.225 4.320 0.001 0.000 0.216 290 A C 2.266 179.898 177.584 0.080 0.000 1.190 290 A CA 1.994 54.085 52.037 0.091 0.000 0.617 290 A CB -0.752 18.320 19.000 0.120 0.000 0.827 290 A HN 0.402 nan 8.150 nan 0.000 0.443 291 M N 0.165 119.816 119.600 0.086 0.000 2.106 291 M HA -0.120 4.360 4.480 0.001 0.000 0.259 291 M C 1.813 178.103 176.300 -0.017 0.000 1.068 291 M CA 1.683 56.984 55.300 0.003 0.000 1.100 291 M CB -0.645 31.922 32.600 -0.054 0.000 1.351 291 M HN 0.438 nan 8.290 nan 0.000 0.404 292 I N -1.048 119.526 120.570 0.008 0.000 2.202 292 I HA -0.297 3.873 4.170 0.001 0.000 0.242 292 I C 2.148 178.282 176.117 0.028 0.000 1.091 292 I CA 1.050 62.354 61.300 0.006 0.000 1.368 292 I CB -0.557 37.457 38.000 0.023 0.000 1.058 292 I HN 0.277 nan 8.210 nan 0.000 0.410 293 L N -0.015 121.225 121.223 0.029 0.000 2.083 293 L HA -0.197 4.143 4.340 0.001 0.000 0.209 293 L C 2.693 179.593 176.870 0.049 0.000 1.083 293 L CA 1.162 56.022 54.840 0.032 0.000 0.752 293 L CB -0.590 41.488 42.059 0.032 0.000 0.899 293 L HN 0.208 nan 8.230 nan 0.000 0.433 294 S N -0.829 114.901 115.700 0.050 0.000 2.368 294 S HA -0.202 4.269 4.470 0.001 0.000 0.225 294 S C 2.217 176.834 174.600 0.028 0.000 1.030 294 S CA 1.533 59.784 58.200 0.086 0.000 0.999 294 S CB -0.175 63.076 63.200 0.085 0.000 0.844 294 S HN 0.348 nan 8.310 nan 0.000 0.459 295 S N 0.952 116.651 115.700 -0.003 0.000 2.380 295 S HA -0.196 4.275 4.470 0.001 0.000 0.229 295 S C 2.240 176.868 174.600 0.046 0.000 1.043 295 S CA 2.151 60.346 58.200 -0.007 0.000 1.038 295 S CB -0.665 62.527 63.200 -0.012 0.000 0.872 295 S HN 0.843 nan 8.310 nan 0.000 0.456 296 T N -0.226 114.364 114.554 0.060 0.000 2.942 296 T HA 0.129 4.480 4.350 0.001 0.000 0.265 296 T C 1.848 176.550 174.700 0.004 0.000 1.062 296 T CA 0.794 62.930 62.100 0.060 0.000 1.139 296 T CB -0.492 68.421 68.868 0.074 0.000 0.883 296 T HN 0.367 nan 8.240 nan 0.000 0.468 297 L N 0.117 121.337 121.223 -0.004 0.000 2.042 297 L HA -0.045 4.296 4.340 0.001 0.000 0.210 297 L C 2.979 179.672 176.870 -0.295 0.000 1.076 297 L CA 2.026 56.893 54.840 0.045 0.000 0.749 297 L CB -0.588 41.631 42.059 0.266 0.000 0.893 297 L HN 0.348 nan 8.230 nan 0.000 0.432 298 M N -0.175 118.869 119.600 -0.927 0.000 2.080 298 M HA -0.248 4.232 4.480 0.001 0.000 0.260 298 M C 2.309 178.370 176.300 -0.397 0.000 1.068 298 M CA 1.845 56.371 55.300 -1.291 0.000 1.109 298 M CB -0.053 31.901 32.600 -1.076 0.000 1.342 298 M HN 0.188 nan 8.290 nan 0.000 0.405 299 L N 0.394 121.507 121.223 -0.182 0.000 2.012 299 L HA -0.300 4.041 4.340 0.001 0.000 0.210 299 L C 2.217 179.057 176.870 -0.048 0.000 1.073 299 L CA 1.345 56.126 54.840 -0.098 0.000 0.748 299 L CB -1.234 40.805 42.059 -0.032 0.000 0.891 299 L HN 0.369 nan 8.230 nan 0.000 0.431 300 N N -0.841 117.869 118.700 0.017 0.000 2.091 300 N HA -0.268 4.473 4.740 0.001 0.000 0.193 300 N C 1.827 177.406 175.510 0.115 0.000 1.021 300 N CA 1.429 54.533 53.050 0.090 0.000 0.862 300 N CB -0.541 38.045 38.487 0.165 0.000 1.018 300 N HN 0.441 nan 8.380 nan 0.000 0.429 301 H N 0.398 119.498 119.070 0.049 0.000 2.357 301 H HA 0.065 4.622 4.556 0.001 0.000 0.301 301 H C 1.801 177.134 175.328 0.009 0.000 1.082 301 H CA 0.822 56.947 56.048 0.129 0.000 1.342 301 H CB 0.045 29.995 29.762 0.313 0.000 1.389 301 H HN 0.140 nan 8.280 nan 0.000 0.511 302 L N -0.365 120.799 121.223 -0.098 0.000 2.551 302 L HA -0.023 4.318 4.340 0.001 0.000 0.228 302 L C 1.798 178.535 176.870 -0.222 0.000 1.153 302 L CA 0.783 55.414 54.840 -0.348 0.000 0.851 302 L CB 0.057 41.687 42.059 -0.714 0.000 0.959 302 L HN 0.585 nan 8.230 nan 0.000 0.451 303 G N -0.951 107.796 108.800 -0.089 0.000 2.175 303 G HA2 -0.271 3.690 3.960 0.001 0.000 0.244 303 G HA3 -0.271 3.690 3.960 0.001 0.000 0.244 303 G C 0.695 175.618 174.900 0.037 0.000 0.982 303 G CA 0.357 45.453 45.100 -0.006 0.000 0.641 303 G HN 0.225 nan 8.290 nan 0.000 0.527 304 L N 0.021 121.254 121.223 0.017 0.000 1.941 304 L HA 0.096 4.436 4.340 0.001 0.000 0.231 304 L C 2.213 179.142 176.870 0.098 0.000 1.087 304 L CA 2.179 57.079 54.840 0.101 0.000 1.668 304 L CB -0.542 41.545 42.059 0.047 0.000 1.374 304 L HN 0.857 nan 8.230 nan 0.000 0.780 305 N N -1.875 116.886 118.700 0.102 0.000 2.946 305 N HA -0.257 4.484 4.740 0.001 0.000 0.207 305 N C 0.689 176.226 175.510 0.044 0.000 0.906 305 N CA 1.535 54.626 53.050 0.069 0.000 1.035 305 N CB -1.343 37.178 38.487 0.056 0.000 0.998 305 N HN 0.544 nan 8.380 nan 0.000 0.595 306 E N -0.271 119.937 120.200 0.014 0.000 2.028 306 E HA 0.011 4.362 4.350 0.001 0.000 0.191 306 E C 1.428 177.972 176.600 -0.095 0.000 0.988 306 E CA 1.977 58.329 56.400 -0.080 0.000 0.799 306 E CB -0.568 29.022 29.700 -0.184 0.000 0.755 306 E HN 0.652 nan 8.360 nan 0.000 0.447 307 Y N 0.693 120.954 120.300 -0.066 0.000 2.256 307 Y HA -0.212 4.339 4.550 0.001 0.000 0.288 307 Y C 2.331 178.182 175.900 -0.083 0.000 1.155 307 Y CA 0.979 59.018 58.100 -0.102 0.000 1.203 307 Y CB -0.353 38.000 38.460 -0.179 0.000 0.980 307 Y HN 0.095 nan 8.280 nan 0.000 0.530 308 A N -0.595 122.287 122.820 0.104 0.000 1.929 308 A HA -0.129 4.191 4.320 0.001 0.000 0.216 308 A C 2.238 179.859 177.584 0.061 0.000 1.176 308 A CA 1.871 53.951 52.037 0.072 0.000 0.628 308 A CB -1.044 17.995 19.000 0.066 0.000 0.816 308 A HN 0.380 nan 8.150 nan 0.000 0.444 309 T N 0.022 114.604 114.554 0.046 0.000 2.746 309 T HA -0.146 4.205 4.350 0.001 0.000 0.267 309 T C 2.058 176.779 174.700 0.036 0.000 1.039 309 T CA 1.622 63.748 62.100 0.044 0.000 1.142 309 T CB -0.231 68.652 68.868 0.025 0.000 0.866 309 T HN 0.511 nan 8.240 nan 0.000 0.444 310 R N 0.502 121.010 120.500 0.013 0.000 2.070 310 R HA 0.072 4.413 4.340 0.001 0.000 0.233 310 R C 2.503 178.813 176.300 0.016 0.000 1.137 310 R CA 1.309 57.412 56.100 0.005 0.000 0.945 310 R CB -0.538 29.749 30.300 -0.022 0.000 0.845 310 R HN 0.359 nan 8.270 nan 0.000 0.430 311 I N 0.219 120.806 120.570 0.029 0.000 2.286 311 I HA -0.287 3.884 4.170 0.001 0.000 0.248 311 I C 2.556 178.668 176.117 -0.009 0.000 1.115 311 I CA 1.074 62.389 61.300 0.025 0.000 1.392 311 I CB -0.278 37.764 38.000 0.070 0.000 1.065 311 I HN 0.191 nan 8.210 nan 0.000 0.418 312 S N 0.587 116.292 115.700 0.009 0.000 2.355 312 S HA -0.219 4.252 4.470 0.001 0.000 0.222 312 S C 2.130 176.734 174.600 0.007 0.000 1.031 312 S CA 1.482 59.667 58.200 -0.025 0.000 0.993 312 S CB -0.096 63.155 63.200 0.084 0.000 0.859 312 S HN 0.314 nan 8.310 nan 0.000 0.453 313 K N 0.595 121.048 120.400 0.087 0.000 2.026 313 K HA -0.061 4.260 4.320 0.001 0.000 0.208 313 K C 2.210 178.846 176.600 0.059 0.000 1.048 313 K CA 1.188 57.543 56.287 0.114 0.000 0.929 313 K CB -0.509 32.035 32.500 0.075 0.000 0.713 313 K HN 0.371 nan 8.250 nan 0.000 0.439 314 A N 0.879 123.701 122.820 0.004 0.000 1.892 314 A HA -0.187 4.134 4.320 0.001 0.000 0.218 314 A C 2.256 179.802 177.584 -0.063 0.000 1.188 314 A CA 2.224 54.242 52.037 -0.032 0.000 0.631 314 A CB -1.053 17.914 19.000 -0.055 0.000 0.822 314 A HN 0.359 nan 8.150 nan 0.000 0.447 315 V N -2.394 117.452 119.914 -0.115 0.000 2.548 315 V HA -0.153 3.968 4.120 0.001 0.000 0.249 315 V C 2.149 178.228 176.094 -0.025 0.000 1.055 315 V CA 2.269 64.489 62.300 -0.133 0.000 1.065 315 V CB -1.147 30.584 31.823 -0.153 0.000 0.681 315 V HN 0.636 nan 8.190 nan 0.000 0.462 316 H N 0.578 119.690 119.070 0.070 0.000 2.357 316 H HA -0.051 4.506 4.556 0.001 0.000 0.301 316 H C 2.314 177.688 175.328 0.077 0.000 1.082 316 H CA 2.205 58.300 56.048 0.079 0.000 1.342 316 H CB -0.094 29.705 29.762 0.061 0.000 1.389 316 H HN 0.659 nan 8.280 nan 0.000 0.511 317 E N 0.141 120.444 120.200 0.171 0.000 2.047 317 E HA -0.124 4.227 4.350 0.001 0.000 0.191 317 E C 1.921 178.587 176.600 0.110 0.000 0.987 317 E CA 1.487 57.955 56.400 0.114 0.000 0.799 317 E CB 0.227 29.970 29.700 0.073 0.000 0.752 317 E HN 0.274 nan 8.360 nan 0.000 0.449 318 T N 1.276 115.884 114.554 0.090 0.000 2.759 318 T HA -0.189 4.161 4.350 0.001 0.000 0.269 318 T C 1.910 176.761 174.700 0.252 0.000 1.042 318 T CA 1.567 63.741 62.100 0.124 0.000 1.140 318 T CB -0.288 68.577 68.868 -0.004 0.000 0.864 318 T HN 0.383 nan 8.240 nan 0.000 0.455 319 I N 0.362 121.099 120.570 0.278 0.000 2.876 319 I HA 0.332 4.503 4.170 0.001 0.000 0.264 319 I C 2.367 178.581 176.117 0.162 0.000 1.204 319 I CA 0.742 62.195 61.300 0.255 0.000 1.485 319 I CB -0.554 37.592 38.000 0.244 0.000 1.103 319 I HN 0.068 nan 8.210 nan 0.000 0.446 320 A N 0.887 123.797 122.820 0.150 0.000 1.902 320 A HA -0.096 4.224 4.320 0.001 0.000 0.217 320 A C 1.245 178.883 177.584 0.091 0.000 1.181 320 A CA 1.139 53.242 52.037 0.109 0.000 0.623 320 A CB -0.931 18.129 19.000 0.101 0.000 0.818 320 A HN 0.675 nan 8.150 nan 0.000 0.443 321 E N 0.001 120.262 120.200 0.101 0.000 2.105 321 E HA 0.394 4.745 4.350 0.001 0.000 0.285 321 E C 0.899 177.559 176.600 0.099 0.000 1.055 321 E CA 0.001 56.455 56.400 0.090 0.000 0.843 321 E CB 0.804 30.561 29.700 0.095 0.000 1.067 321 E HN 0.318 nan 8.360 nan 0.000 0.398 322 G N 3.936 112.777 108.800 0.068 0.000 2.601 322 G HA2 -0.212 3.748 3.960 0.001 0.000 0.214 322 G HA3 -0.212 3.748 3.960 0.001 0.000 0.214 322 G C 0.305 175.232 174.900 0.045 0.000 1.132 322 G CA 0.339 45.470 45.100 0.052 0.000 0.761 322 G HN 0.176 nan 8.290 nan 0.000 0.550 323 K N 0.082 120.522 120.400 0.067 0.000 2.234 323 K HA 0.390 4.711 4.320 0.001 0.000 0.282 323 K C 0.347 177.028 176.600 0.135 0.000 1.039 323 K CA -0.937 55.356 56.287 0.010 0.000 0.928 323 K CB 0.835 33.338 32.500 0.005 0.000 1.039 323 K HN 0.413 nan 8.250 nan 0.000 0.470 324 H N -1.675 117.450 119.070 0.093 0.000 3.642 324 H HA -0.155 4.402 4.556 0.001 0.000 0.185 324 H C -0.169 175.281 175.328 0.203 0.000 0.992 324 H CA 1.325 57.460 56.048 0.145 0.000 1.216 324 H CB -1.379 28.483 29.762 0.167 0.000 1.055 324 H HN 0.614 nan 8.280 nan 0.000 0.351 325 T N 0.678 115.343 114.554 0.186 0.000 2.937 325 T HA 0.143 4.494 4.350 0.001 0.000 0.316 325 T C 0.925 175.540 174.700 -0.141 0.000 1.079 325 T CA 0.978 63.063 62.100 -0.025 0.000 1.131 325 T CB 1.037 69.892 68.868 -0.021 0.000 1.000 325 T HN 0.297 nan 8.240 nan 0.000 0.549 326 T N 0.947 115.283 114.554 -0.363 0.000 2.816 326 T HA 0.193 4.543 4.350 0.001 0.000 0.282 326 T C 1.742 176.353 174.700 -0.147 0.000 0.993 326 T CA -0.634 61.322 62.100 -0.241 0.000 0.994 326 T CB 0.430 69.098 68.868 -0.333 0.000 1.025 326 T HN 0.696 nan 8.240 nan 0.000 0.529 327 R N 1.243 121.687 120.500 -0.094 0.000 2.189 327 R HA -0.048 4.292 4.340 0.001 0.000 0.223 327 R C 1.229 177.491 176.300 -0.064 0.000 1.092 327 R CA 1.953 58.014 56.100 -0.065 0.000 0.989 327 R CB -0.414 29.860 30.300 -0.044 0.000 0.876 327 R HN 0.744 nan 8.270 nan 0.000 0.457 328 D N 1.924 122.278 120.400 -0.077 0.000 2.317 328 D HA -0.092 4.548 4.640 0.001 0.000 0.211 328 D C 1.646 177.908 176.300 -0.063 0.000 0.966 328 D CA 0.666 54.628 54.000 -0.064 0.000 0.876 328 D CB -0.046 40.715 40.800 -0.066 0.000 0.927 328 D HN 0.637 nan 8.370 nan 0.000 0.519 329 I N -3.759 116.762 120.570 -0.081 0.000 3.856 329 I HA 0.556 4.727 4.170 0.001 0.000 0.333 329 I C 1.077 177.166 176.117 -0.046 0.000 1.525 329 I CA -0.260 61.004 61.300 -0.061 0.000 1.173 329 I CB 0.616 38.574 38.000 -0.070 0.000 1.175 329 I HN 0.024 nan 8.210 nan 0.000 0.424 330 G N 0.715 109.488 108.800 -0.045 0.000 2.176 330 G HA2 -0.199 3.762 3.960 0.001 0.000 0.232 330 G HA3 -0.199 3.762 3.960 0.001 0.000 0.232 330 G C 0.527 175.408 174.900 -0.033 0.000 0.986 330 G CA -0.264 44.817 45.100 -0.031 0.000 0.643 330 G HN 0.788 nan 8.290 nan 0.000 0.522 331 G N -0.478 108.294 108.800 -0.047 0.000 2.509 331 G HA2 0.647 4.607 3.960 0.001 0.000 0.269 331 G HA3 0.647 4.607 3.960 0.001 0.000 0.269 331 G C 0.944 175.821 174.900 -0.039 0.000 1.416 331 G CA 0.944 46.019 45.100 -0.041 0.000 1.052 331 G HN 1.396 nan 8.290 nan 0.000 0.542 332 S N -1.933 113.748 115.700 -0.033 0.000 2.800 332 S HA 0.251 4.722 4.470 0.001 0.000 0.266 332 S C 0.382 174.975 174.600 -0.012 0.000 1.029 332 S CA -0.145 58.040 58.200 -0.025 0.000 1.302 332 S CB 0.187 63.373 63.200 -0.024 0.000 1.212 332 S HN 0.446 nan 8.310 nan 0.000 0.683 333 S N 3.268 118.968 115.700 0.001 0.000 2.592 333 S HA 0.591 5.062 4.470 0.001 0.000 0.271 333 S C 0.598 175.221 174.600 0.040 0.000 1.326 333 S CA -0.332 57.894 58.200 0.044 0.000 1.024 333 S CB 1.160 64.432 63.200 0.119 0.000 0.921 333 S HN 0.693 nan 8.310 nan 0.000 0.527 334 S N 0.612 116.348 115.700 0.060 0.000 2.608 334 S HA 0.133 4.604 4.470 0.001 0.000 0.261 334 S C 1.628 176.281 174.600 0.088 0.000 1.314 334 S CA 0.069 58.299 58.200 0.049 0.000 0.992 334 S CB 0.494 63.720 63.200 0.043 0.000 0.935 334 S HN 0.869 nan 8.310 nan 0.000 0.564 335 T N -0.709 113.888 114.554 0.070 0.000 2.788 335 T HA -0.130 4.221 4.350 0.001 0.000 0.268 335 T C 1.751 176.538 174.700 0.145 0.000 1.044 335 T CA 2.030 64.202 62.100 0.120 0.000 1.139 335 T CB -1.455 67.455 68.868 0.069 0.000 0.867 335 T HN 0.652 nan 8.240 nan 0.000 0.454 336 T N 1.673 116.277 114.554 0.083 0.000 2.684 336 T HA -0.110 4.241 4.350 0.001 0.000 0.267 336 T C 1.693 176.439 174.700 0.076 0.000 1.036 336 T CA 1.697 63.832 62.100 0.059 0.000 1.148 336 T CB -0.710 68.178 68.868 0.034 0.000 0.863 336 T HN 0.499 nan 8.240 nan 0.000 0.436 337 D N 0.381 120.849 120.400 0.114 0.000 2.104 337 D HA -0.075 4.566 4.640 0.001 0.000 0.194 337 D C 1.730 178.127 176.300 0.161 0.000 0.994 337 D CA 0.840 54.928 54.000 0.146 0.000 0.830 337 D CB -0.500 40.426 40.800 0.211 0.000 0.959 337 D HN 0.317 nan 8.370 nan 0.000 0.452 338 F N 1.861 121.837 119.950 0.043 0.000 2.095 338 F HA -0.217 4.311 4.527 0.001 0.000 0.298 338 F C 2.378 178.173 175.800 -0.008 0.000 1.104 338 F CA 1.494 59.512 58.000 0.031 0.000 1.232 338 F CB -0.759 38.262 39.000 0.036 0.000 0.987 338 F HN -0.118 nan 8.300 nan 0.000 0.475 339 T N 0.896 115.419 114.554 -0.052 0.000 2.652 339 T HA -0.228 4.123 4.350 0.001 0.000 0.267 339 T C 1.733 176.341 174.700 -0.153 0.000 1.039 339 T CA 1.731 63.744 62.100 -0.145 0.000 1.153 339 T CB -0.463 68.383 68.868 -0.037 0.000 0.863 339 T HN 0.244 nan 8.240 nan 0.000 0.428 340 N N 0.791 119.434 118.700 -0.095 0.000 2.223 340 N HA -0.073 4.668 4.740 0.001 0.000 0.185 340 N C 1.909 177.323 175.510 -0.160 0.000 1.016 340 N CA 0.667 53.660 53.050 -0.096 0.000 0.863 340 N CB -0.311 38.142 38.487 -0.057 0.000 0.983 340 N HN 0.316 nan 8.380 nan 0.000 0.429 341 E N 1.093 121.151 120.200 -0.237 0.000 2.077 341 E HA -0.036 4.315 4.350 0.001 0.000 0.193 341 E C 2.097 178.554 176.600 -0.238 0.000 0.989 341 E CA 0.430 56.640 56.400 -0.317 0.000 0.800 341 E CB -0.116 29.341 29.700 -0.405 0.000 0.746 341 E HN 0.372 nan 8.360 nan 0.000 0.452 342 I N 0.560 120.957 120.570 -0.289 0.000 2.163 342 I HA -0.273 3.898 4.170 0.001 0.000 0.240 342 I C 2.450 178.480 176.117 -0.144 0.000 1.081 342 I CA 0.837 61.986 61.300 -0.251 0.000 1.353 342 I CB -0.254 37.535 38.000 -0.351 0.000 1.054 342 I HN 0.059 nan 8.210 nan 0.000 0.407 343 I N 0.898 121.395 120.570 -0.121 0.000 2.248 343 I HA -0.342 3.829 4.170 0.001 0.000 0.248 343 I C 2.275 178.357 176.117 -0.059 0.000 1.107 343 I CA 1.643 62.904 61.300 -0.065 0.000 1.373 343 I CB -0.610 37.362 38.000 -0.046 0.000 1.055 343 I HN 0.367 nan 8.210 nan 0.000 0.418 344 N N 1.397 120.048 118.700 -0.082 0.000 2.142 344 N HA -0.187 4.554 4.740 0.001 0.000 0.186 344 N C 1.695 177.172 175.510 -0.054 0.000 1.023 344 N CA 1.433 54.442 53.050 -0.069 0.000 0.852 344 N CB 0.001 38.431 38.487 -0.094 0.000 0.998 344 N HN 0.237 nan 8.380 nan 0.000 0.424 345 K N -0.415 119.947 120.400 -0.063 0.000 2.283 345 K HA -0.057 4.264 4.320 0.001 0.000 0.202 345 K C 1.312 177.894 176.600 -0.030 0.000 1.048 345 K CA 0.398 56.660 56.287 -0.041 0.000 0.948 345 K CB 0.032 32.508 32.500 -0.041 0.000 0.742 345 K HN 0.171 nan 8.250 nan 0.000 0.458 346 L N 1.618 122.821 121.223 -0.034 0.000 2.044 346 L HA -0.117 4.224 4.340 0.001 0.000 0.205 346 L C 2.568 179.429 176.870 -0.015 0.000 1.075 346 L CA 1.807 56.635 54.840 -0.021 0.000 0.747 346 L CB -1.107 40.943 42.059 -0.014 0.000 0.903 346 L HN 0.202 nan 8.230 nan 0.000 0.435 347 S N -1.777 113.914 115.700 -0.015 0.000 2.382 347 S HA -0.198 4.272 4.470 0.001 0.000 0.228 347 S C 1.940 176.533 174.600 -0.011 0.000 1.027 347 S CA 1.581 59.775 58.200 -0.010 0.000 0.991 347 S CB -1.158 62.036 63.200 -0.009 0.000 0.823 347 S HN 0.581 nan 8.310 nan 0.000 0.469 348 T N -0.795 113.751 114.554 -0.013 0.000 3.088 348 T HA 0.249 4.600 4.350 0.001 0.000 0.259 348 T C 0.939 175.633 174.700 -0.011 0.000 1.122 348 T CA -0.065 62.028 62.100 -0.011 0.000 1.095 348 T CB -0.496 68.367 68.868 -0.009 0.000 0.930 348 T HN 0.267 nan 8.240 nan 0.000 0.508 349 M N 0.000 119.592 119.600 -0.013 0.000 2.572 349 M HA 0.000 4.481 4.480 0.001 0.000 0.227 349 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 349 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411