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 3h03_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.706 174.700 0.010 0.000 1.109 5 T CA 0.000 62.125 62.100 0.042 0.000 1.349 5 T CB 0.000 68.889 68.868 0.034 0.000 0.612 6 V N 3.301 123.216 119.914 0.002 0.000 2.521 6 V HA 0.212 4.331 4.120 -0.001 0.000 0.286 6 V C 0.551 176.638 176.094 -0.012 0.000 1.034 6 V CA -0.326 61.903 62.300 -0.119 0.000 1.045 6 V CB 1.117 32.657 31.823 -0.472 0.000 0.974 6 V HN 0.727 nan 8.190 nan 0.000 0.480 7 V N 6.691 126.578 119.914 -0.045 0.000 2.368 7 V HA 0.221 4.341 4.120 -0.001 0.000 0.266 7 V C 0.140 176.222 176.094 -0.019 0.000 1.045 7 V CA -0.287 62.008 62.300 -0.008 0.000 0.899 7 V CB 1.305 33.115 31.823 -0.022 0.000 1.006 7 V HN 0.611 nan 8.190 nan 0.000 0.470 8 V N 4.460 124.394 119.914 0.034 0.000 2.394 8 V HA 0.397 4.517 4.120 -0.001 0.000 0.282 8 V C 0.432 176.512 176.094 -0.024 0.000 1.031 8 V CA -0.167 62.138 62.300 0.008 0.000 0.881 8 V CB 1.754 33.618 31.823 0.068 0.000 0.982 8 V HN 0.895 nan 8.190 nan 0.000 0.451 9 T N 3.627 118.147 114.554 -0.057 0.000 2.859 9 T HA 0.663 5.012 4.350 -0.001 0.000 0.281 9 T C -0.289 174.349 174.700 -0.102 0.000 1.005 9 T CA 0.012 62.065 62.100 -0.078 0.000 1.025 9 T CB 1.514 70.337 68.868 -0.075 0.000 0.977 9 T HN 0.943 nan 8.240 nan 0.000 0.458 10 T N 3.278 117.747 114.554 -0.141 0.000 2.645 10 T HA 0.710 5.059 4.350 -0.001 0.000 0.300 10 T C -1.730 172.842 174.700 -0.214 0.000 1.210 10 T CA -0.639 61.361 62.100 -0.166 0.000 1.034 10 T CB 1.094 69.861 68.868 -0.169 0.000 1.537 10 T HN 0.691 nan 8.240 nan 0.000 0.492 11 I N 1.000 121.430 120.570 -0.233 0.000 2.894 11 I HA 0.527 4.696 4.170 -0.001 0.000 0.302 11 I C -1.228 174.781 176.117 -0.179 0.000 1.188 11 I CA -1.325 59.820 61.300 -0.259 0.000 1.014 11 I CB 1.872 39.597 38.000 -0.458 0.000 1.242 11 I HN 0.590 nan 8.210 nan 0.000 0.430 12 L N 5.597 126.737 121.223 -0.138 0.000 2.454 12 L HA 0.290 4.629 4.340 -0.001 0.000 0.284 12 L C -0.642 176.211 176.870 -0.028 0.000 1.139 12 L CA 0.378 55.175 54.840 -0.071 0.000 0.911 12 L CB -0.248 41.785 42.059 -0.042 0.000 1.262 12 L HN 0.467 nan 8.230 nan 0.000 0.453 13 E N 1.910 122.116 120.200 0.010 0.000 2.274 13 E HA 0.297 4.646 4.350 -0.001 0.000 0.269 13 E C -1.076 175.556 176.600 0.053 0.000 0.891 13 E CA -0.377 56.075 56.400 0.086 0.000 0.784 13 E CB 1.521 31.330 29.700 0.181 0.000 1.225 13 E HN 0.340 nan 8.360 nan 0.000 0.412 14 S N 5.574 121.222 115.700 -0.086 0.000 2.565 14 S HA 0.284 4.753 4.470 -0.001 0.000 0.276 14 S C -1.891 172.162 174.600 -0.911 0.000 1.326 14 S CA -0.889 57.088 58.200 -0.372 0.000 1.045 14 S CB 1.007 64.076 63.200 -0.219 0.000 0.918 14 S HN 0.519 nan 8.310 nan 0.000 0.505 15 P HA 0.204 nan 4.420 nan 0.000 0.254 15 P C -0.162 176.641 177.300 -0.829 0.000 1.620 15 P CA -0.078 62.447 63.100 -0.958 0.000 1.050 15 P CB -0.041 31.062 31.700 -0.994 0.000 1.539 16 Y N 0.067 120.141 120.300 -0.376 0.000 2.153 16 Y HA 0.016 4.565 4.550 -0.001 0.000 0.289 16 Y C 1.443 177.188 175.900 -0.258 0.000 1.127 16 Y CA 0.996 58.968 58.100 -0.212 0.000 1.131 16 Y CB -0.317 38.090 38.460 -0.089 0.000 0.995 16 Y HN -0.246 nan 8.280 nan 0.000 0.505 17 V N 1.326 121.204 119.914 -0.060 0.000 2.612 17 V HA 0.386 4.505 4.120 -0.001 0.000 0.301 17 V C -0.646 175.407 176.094 -0.068 0.000 1.059 17 V CA -0.925 61.316 62.300 -0.098 0.000 0.886 17 V CB 1.742 33.496 31.823 -0.116 0.000 1.007 17 V HN 0.107 nan 8.190 nan 0.000 0.426 18 M N 4.524 124.106 119.600 -0.029 0.000 2.575 18 M HA 0.648 5.127 4.480 -0.001 0.000 0.284 18 M C -1.047 175.313 176.300 0.100 0.000 1.253 18 M CA -0.808 54.505 55.300 0.021 0.000 0.861 18 M CB 2.450 35.049 32.600 -0.001 0.000 1.733 18 M HN 0.327 nan 8.290 nan 0.000 0.462 19 M N 1.776 121.407 119.600 0.052 0.000 2.217 19 M HA 0.322 4.802 4.480 -0.001 0.000 0.354 19 M C -0.191 176.138 176.300 0.049 0.000 1.225 19 M CA 0.140 55.423 55.300 -0.029 0.000 1.137 19 M CB 0.046 32.475 32.600 -0.285 0.000 1.576 19 M HN 0.533 nan 8.290 nan 0.000 0.461 20 K N 1.946 122.394 120.400 0.080 0.000 2.319 20 K HA 0.048 4.367 4.320 -0.001 0.000 0.265 20 K C 1.007 177.709 176.600 0.169 0.000 1.000 20 K CA -0.080 56.281 56.287 0.122 0.000 0.943 20 K CB 0.949 33.508 32.500 0.099 0.000 0.950 20 K HN 0.481 nan 8.250 nan 0.000 0.485 21 K N 1.207 121.684 120.400 0.128 0.000 2.103 21 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 21 K C 1.069 177.714 176.600 0.075 0.000 1.048 21 K CA 1.604 57.960 56.287 0.115 0.000 0.930 21 K CB -0.099 32.445 32.500 0.073 0.000 0.716 21 K HN 0.578 nan 8.250 nan 0.000 0.444 22 N N 0.862 119.585 118.700 0.038 0.000 2.320 22 N HA -0.044 4.695 4.740 -0.001 0.000 0.237 22 N C 0.888 176.349 175.510 -0.082 0.000 1.129 22 N CA 0.058 53.083 53.050 -0.041 0.000 0.854 22 N CB -0.322 38.153 38.487 -0.021 0.000 1.083 22 N HN 0.435 nan 8.380 nan 0.000 0.504 23 H N 1.277 120.324 119.070 -0.038 0.000 2.426 23 H HA -0.126 4.429 4.556 -0.001 0.000 0.298 23 H C 1.530 176.814 175.328 -0.075 0.000 1.107 23 H CA 1.885 57.886 56.048 -0.079 0.000 1.298 23 H CB -0.097 29.602 29.762 -0.106 0.000 1.377 23 H HN 0.321 nan 8.280 nan 0.000 0.519 24 E N 0.555 120.320 120.200 -0.725 0.000 2.265 24 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 24 E C 1.341 177.835 176.600 -0.177 0.000 0.996 24 E CA 0.996 57.150 56.400 -0.410 0.000 0.832 24 E CB -0.263 29.192 29.700 -0.408 0.000 0.756 24 E HN 0.550 nan 8.360 nan 0.000 0.491 25 M N 0.592 120.105 119.600 -0.145 0.000 2.495 25 M HA 0.297 4.776 4.480 -0.001 0.000 0.237 25 M C 0.831 177.096 176.300 -0.057 0.000 1.131 25 M CA 0.133 55.384 55.300 -0.082 0.000 1.032 25 M CB -0.210 32.350 32.600 -0.067 0.000 1.513 25 M HN 0.007 nan 8.290 nan 0.000 0.488 26 L N -0.393 120.795 121.223 -0.058 0.000 2.335 26 L HA 0.475 4.815 4.340 -0.001 0.000 0.268 26 L C -0.033 176.809 176.870 -0.046 0.000 1.016 26 L CA -0.721 54.093 54.840 -0.043 0.000 0.805 26 L CB 1.322 43.358 42.059 -0.039 0.000 1.311 26 L HN 0.043 nan 8.230 nan 0.000 0.456 27 E N -0.921 119.251 120.200 -0.045 0.000 2.393 27 E HA 0.531 4.880 4.350 -0.001 0.000 0.273 27 E C -0.182 176.391 176.600 -0.046 0.000 0.918 27 E CA -0.325 56.050 56.400 -0.043 0.000 0.773 27 E CB 2.162 31.846 29.700 -0.028 0.000 1.275 27 E HN 0.768 nan 8.360 nan 0.000 0.451 28 G N 1.998 110.779 108.800 -0.032 0.000 2.582 28 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.288 28 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.288 28 G C 0.620 175.531 174.900 0.017 0.000 1.247 28 G CA 0.603 45.700 45.100 -0.005 0.000 0.972 28 G HN 0.611 nan 8.290 nan 0.000 0.557 29 N N 1.079 119.803 118.700 0.039 0.000 2.205 29 N HA -0.037 4.702 4.740 -0.001 0.000 0.186 29 N C 1.975 177.546 175.510 0.101 0.000 1.015 29 N CA 1.751 54.874 53.050 0.121 0.000 0.862 29 N CB -0.346 38.146 38.487 0.009 0.000 0.986 29 N HN 0.638 nan 8.380 nan 0.000 0.429 30 E N 0.343 120.551 120.200 0.013 0.000 2.409 30 E HA -0.025 4.325 4.350 -0.001 0.000 0.198 30 E C 1.672 178.241 176.600 -0.051 0.000 1.024 30 E CA 0.363 56.766 56.400 0.004 0.000 0.861 30 E CB -0.053 29.643 29.700 -0.006 0.000 0.788 30 E HN 0.341 nan 8.360 nan 0.000 0.521 31 R N -0.540 119.841 120.500 -0.198 0.000 2.148 31 R HA -0.039 4.301 4.340 -0.001 0.000 0.227 31 R C 0.000 176.050 176.300 -0.417 0.000 1.103 31 R CA 0.716 56.593 56.100 -0.372 0.000 0.983 31 R CB 0.009 29.898 30.300 -0.685 0.000 0.874 31 R HN 0.195 nan 8.270 nan 0.000 0.451 32 Y N 0.392 120.714 120.300 0.037 0.000 2.496 32 Y HA 0.306 4.856 4.550 -0.001 0.000 0.331 32 Y C 0.178 176.096 175.900 0.030 0.000 1.140 32 Y CA -1.352 56.758 58.100 0.016 0.000 1.166 32 Y CB 1.165 39.624 38.460 -0.002 0.000 1.249 32 Y HN 0.005 nan 8.280 nan 0.000 0.479 33 E N 0.072 120.375 120.200 0.171 0.000 2.413 33 E HA 0.806 5.155 4.350 -0.001 0.000 0.277 33 E C -0.774 175.711 176.600 -0.193 0.000 0.958 33 E CA -1.131 55.327 56.400 0.096 0.000 0.779 33 E CB 2.508 32.346 29.700 0.230 0.000 1.278 33 E HN 0.927 nan 8.360 nan 0.000 0.456 34 G N 0.223 108.653 108.800 -0.617 0.000 2.369 34 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.307 34 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.307 34 G C -0.590 173.528 174.900 -1.303 0.000 1.327 34 G CA -0.312 43.891 45.100 -1.495 0.000 0.963 34 G HN 0.623 nan 8.290 nan 0.000 0.590 35 Y N -0.034 119.385 120.300 -1.468 0.000 2.114 35 Y HA -0.164 4.385 4.550 -0.001 0.000 0.282 35 Y C 2.975 178.752 175.900 -0.205 0.000 1.165 35 Y CA 3.157 60.889 58.100 -0.613 0.000 1.148 35 Y CB -0.452 37.916 38.460 -0.154 0.000 0.972 35 Y HN 0.548 nan 8.280 nan 0.000 0.504 36 C N -0.988 118.380 119.300 0.112 0.000 2.448 36 C HA -0.055 4.404 4.460 -0.001 0.000 0.280 36 C C 2.750 177.687 174.990 -0.088 0.000 1.398 36 C CA 0.775 59.819 59.018 0.042 0.000 1.774 36 C CB -1.157 26.645 27.740 0.104 0.000 1.888 36 C HN 0.507 nan 8.230 nan 0.000 0.519 37 V N 1.067 120.920 119.914 -0.102 0.000 2.379 37 V HA -0.152 3.968 4.120 -0.001 0.000 0.245 37 V C 2.045 178.129 176.094 -0.018 0.000 1.044 37 V CA 2.087 64.369 62.300 -0.030 0.000 1.036 37 V CB -0.607 31.222 31.823 0.010 0.000 0.664 37 V HN 0.413 nan 8.190 nan 0.000 0.453 38 D N -0.027 120.345 120.400 -0.046 0.000 2.144 38 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 38 D C 1.882 178.119 176.300 -0.105 0.000 0.978 38 D CA 0.935 54.931 54.000 -0.007 0.000 0.833 38 D CB -0.232 40.621 40.800 0.089 0.000 0.961 38 D HN 0.331 nan 8.370 nan 0.000 0.470 39 L N 0.664 121.755 121.223 -0.220 0.000 2.093 39 L HA 0.028 4.367 4.340 -0.001 0.000 0.208 39 L C 2.034 178.782 176.870 -0.204 0.000 1.085 39 L CA 1.456 56.142 54.840 -0.256 0.000 0.755 39 L CB -0.746 41.087 42.059 -0.377 0.000 0.904 39 L HN -0.030 nan 8.230 nan 0.000 0.435 40 A N -0.286 122.416 122.820 -0.197 0.000 1.908 40 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 40 A C 2.475 179.836 177.584 -0.371 0.000 1.181 40 A CA 1.917 53.781 52.037 -0.288 0.000 0.627 40 A CB -1.211 17.634 19.000 -0.257 0.000 0.818 40 A HN 0.570 nan 8.150 nan 0.000 0.445 41 A N -0.575 122.145 122.820 -0.166 0.000 1.908 41 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 41 A C 2.000 179.503 177.584 -0.136 0.000 1.181 41 A CA 1.759 53.755 52.037 -0.069 0.000 0.627 41 A CB -0.450 18.577 19.000 0.045 0.000 0.818 41 A HN 0.487 nan 8.150 nan 0.000 0.445 42 E N -0.148 119.987 120.200 -0.108 0.000 2.051 42 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 42 E C 2.088 178.658 176.600 -0.050 0.000 0.991 42 E CA 0.997 57.368 56.400 -0.047 0.000 0.799 42 E CB -0.346 29.355 29.700 0.003 0.000 0.748 42 E HN 0.551 nan 8.360 nan 0.000 0.449 43 I N 1.079 121.574 120.570 -0.125 0.000 2.226 43 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 43 I C 2.443 178.358 176.117 -0.337 0.000 1.100 43 I CA 1.052 62.278 61.300 -0.124 0.000 1.374 43 I CB -1.473 36.472 38.000 -0.092 0.000 1.057 43 I HN -0.055 nan 8.210 nan 0.000 0.413 44 A N 0.741 123.189 122.820 -0.621 0.000 1.902 44 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 44 A C 2.350 179.507 177.584 -0.711 0.000 1.181 44 A CA 2.014 53.326 52.037 -1.209 0.000 0.623 44 A CB -0.488 17.961 19.000 -0.919 0.000 0.818 44 A HN 0.274 nan 8.150 nan 0.000 0.443 45 K N -0.401 119.754 120.400 -0.409 0.000 2.057 45 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 45 K C 1.762 178.141 176.600 -0.369 0.000 1.049 45 K CA 1.817 57.894 56.287 -0.351 0.000 0.931 45 K CB -0.439 31.843 32.500 -0.364 0.000 0.714 45 K HN 0.639 nan 8.250 nan 0.000 0.440 46 H N -1.544 117.429 119.070 -0.161 0.000 2.548 46 H HA 0.083 4.638 4.556 -0.001 0.000 0.268 46 H C 1.256 176.536 175.328 -0.080 0.000 0.975 46 H CA 0.963 56.953 56.048 -0.096 0.000 1.195 46 H CB 0.141 29.862 29.762 -0.068 0.000 1.397 46 H HN 0.244 nan 8.280 nan 0.000 0.572 47 C N -0.668 118.596 119.300 -0.060 0.000 2.912 47 C HA 0.306 4.766 4.460 -0.001 0.000 0.274 47 C C 1.583 176.596 174.990 0.039 0.000 1.248 47 C CA 0.516 59.555 59.018 0.034 0.000 1.694 47 C CB -0.133 27.709 27.740 0.169 0.000 2.024 47 C HN 0.754 nan 8.230 nan 0.000 0.605 48 G N 1.912 110.644 108.800 -0.113 0.000 2.289 48 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.280 48 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.280 48 G C -0.380 174.565 174.900 0.075 0.000 1.089 48 G CA 0.487 45.565 45.100 -0.038 0.000 0.939 48 G HN 0.784 nan 8.290 nan 0.000 0.499 49 F N -1.825 118.151 119.950 0.042 0.000 2.613 49 F HA 0.874 5.400 4.527 -0.001 0.000 0.314 49 F C -0.208 175.676 175.800 0.140 0.000 1.075 49 F CA -2.418 55.622 58.000 0.068 0.000 0.945 49 F CB 1.102 40.134 39.000 0.054 0.000 1.310 49 F HN 0.047 nan 8.300 nan 0.000 0.467 50 K N 1.363 122.027 120.400 0.439 0.000 2.087 50 K HA 0.573 4.893 4.320 -0.001 0.000 0.255 50 K C -1.584 175.328 176.600 0.520 0.000 0.988 50 K CA -0.699 55.785 56.287 0.327 0.000 0.915 50 K CB 1.443 34.023 32.500 0.133 0.000 1.043 50 K HN 0.811 nan 8.250 nan 0.000 0.457 51 Y N -1.800 118.626 120.300 0.211 0.000 2.638 51 Y HA 0.505 5.054 4.550 -0.001 0.000 0.335 51 Y C -1.465 174.497 175.900 0.102 0.000 1.155 51 Y CA -1.423 56.787 58.100 0.184 0.000 1.046 51 Y CB 1.332 39.979 38.460 0.312 0.000 1.303 51 Y HN 0.395 nan 8.280 nan 0.000 0.460 52 K N 2.630 123.110 120.400 0.135 0.000 2.463 52 K HA 0.587 4.906 4.320 -0.001 0.000 0.255 52 K C -1.825 174.864 176.600 0.149 0.000 0.942 52 K CA -0.617 55.701 56.287 0.051 0.000 0.814 52 K CB 1.308 33.827 32.500 0.031 0.000 1.122 52 K HN 0.885 nan 8.250 nan 0.000 0.425 53 L N 3.714 125.031 121.223 0.157 0.000 2.331 53 L HA 0.348 4.687 4.340 -0.001 0.000 0.278 53 L C 0.228 177.115 176.870 0.028 0.000 1.106 53 L CA -0.271 54.631 54.840 0.104 0.000 0.824 53 L CB 1.313 43.426 42.059 0.090 0.000 1.142 53 L HN 0.780 nan 8.230 nan 0.000 0.443 54 T N 0.412 114.937 114.554 -0.048 0.000 2.912 54 T HA 0.567 4.916 4.350 -0.001 0.000 0.299 54 T C -0.466 174.155 174.700 -0.131 0.000 1.052 54 T CA -0.860 61.211 62.100 -0.050 0.000 0.996 54 T CB 1.842 70.702 68.868 -0.014 0.000 1.070 54 T HN 0.136 nan 8.240 nan 0.000 0.465 55 I N 3.013 123.512 120.570 -0.118 0.000 2.371 55 I HA 0.223 4.393 4.170 -0.001 0.000 0.290 55 I C 1.106 177.168 176.117 -0.092 0.000 1.028 55 I CA -1.088 60.128 61.300 -0.140 0.000 1.345 55 I CB 1.078 39.016 38.000 -0.104 0.000 1.407 55 I HN 0.708 nan 8.210 nan 0.000 0.501 56 V N 7.884 127.731 119.914 -0.112 0.000 2.678 56 V HA -0.053 4.067 4.120 -0.001 0.000 0.304 56 V C 1.709 177.768 176.094 -0.058 0.000 1.086 56 V CA 1.099 63.347 62.300 -0.086 0.000 1.246 56 V CB 0.874 32.626 31.823 -0.119 0.000 0.861 56 V HN 1.050 nan 8.190 nan 0.000 0.491 57 G N 5.090 113.872 108.800 -0.031 0.000 2.505 57 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 57 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 57 G C 0.831 175.723 174.900 -0.014 0.000 1.145 57 G CA 1.048 46.139 45.100 -0.015 0.000 0.761 57 G HN 1.059 nan 8.290 nan 0.000 0.571 58 D N -1.090 119.302 120.400 -0.013 0.000 2.363 58 D HA 0.267 4.907 4.640 -0.001 0.000 0.214 58 D C 1.571 177.857 176.300 -0.023 0.000 1.093 58 D CA 0.299 54.294 54.000 -0.008 0.000 0.837 58 D CB -0.606 40.201 40.800 0.011 0.000 0.948 58 D HN 0.506 nan 8.370 nan 0.000 0.507 59 G N 0.448 109.216 108.800 -0.054 0.000 2.225 59 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.267 59 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.267 59 G C -0.019 174.815 174.900 -0.109 0.000 1.024 59 G CA 0.567 45.616 45.100 -0.086 0.000 0.784 59 G HN 0.502 nan 8.290 nan 0.000 0.507 60 K N -1.943 118.395 120.400 -0.103 0.000 2.350 60 K HA 0.604 4.924 4.320 -0.001 0.000 0.241 60 K C 0.491 177.011 176.600 -0.134 0.000 0.994 60 K CA -1.123 55.126 56.287 -0.064 0.000 0.839 60 K CB 1.261 33.786 32.500 0.043 0.000 1.244 60 K HN -0.016 nan 8.250 nan 0.000 0.443 61 Y N 0.393 120.713 120.300 0.032 0.000 2.201 61 Y HA 0.114 4.664 4.550 -0.001 0.000 0.292 61 Y C 1.092 177.038 175.900 0.078 0.000 1.119 61 Y CA 0.989 59.108 58.100 0.031 0.000 1.127 61 Y CB 0.606 39.077 38.460 0.019 0.000 1.019 61 Y HN 0.786 nan 8.280 nan 0.000 0.514 62 G N -0.559 108.415 108.800 0.290 0.000 2.151 62 G HA2 0.478 4.437 3.960 -0.001 0.000 0.183 62 G HA3 0.478 4.437 3.960 -0.001 0.000 0.183 62 G C -1.717 173.423 174.900 0.399 0.000 1.472 62 G CA -0.414 44.880 45.100 0.324 0.000 1.060 62 G HN 0.411 nan 8.290 nan 0.000 0.641 63 A N 2.531 125.552 122.820 0.334 0.000 2.539 63 A HA 0.936 5.255 4.320 -0.001 0.000 0.296 63 A C -0.321 177.130 177.584 -0.221 0.000 1.073 63 A CA -0.842 51.259 52.037 0.107 0.000 0.700 63 A CB 1.857 20.887 19.000 0.048 0.000 1.296 63 A HN 0.929 nan 8.150 nan 0.000 0.405 64 R N 1.097 121.158 120.500 -0.731 0.000 2.294 64 R HA 0.324 4.663 4.340 -0.001 0.000 0.319 64 R C -1.048 174.982 176.300 -0.449 0.000 0.984 64 R CA -0.421 55.090 56.100 -0.981 0.000 0.861 64 R CB 0.783 30.105 30.300 -1.631 0.000 1.104 64 R HN 0.864 nan 8.270 nan 0.000 0.451 65 D N 3.050 123.274 120.400 -0.293 0.000 2.450 65 D HA 0.021 4.660 4.640 -0.001 0.000 0.247 65 D C 1.079 177.282 176.300 -0.162 0.000 1.162 65 D CA 0.433 54.334 54.000 -0.166 0.000 0.879 65 D CB 1.292 42.030 40.800 -0.102 0.000 1.163 65 D HN 0.597 nan 8.370 nan 0.000 0.472 66 A N 4.067 126.813 122.820 -0.123 0.000 1.978 66 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 66 A C 1.662 179.202 177.584 -0.074 0.000 1.170 66 A CA 1.545 53.523 52.037 -0.098 0.000 0.636 66 A CB -0.209 18.748 19.000 -0.071 0.000 0.810 66 A HN 0.722 nan 8.150 nan 0.000 0.448 67 D N -0.939 119.424 120.400 -0.062 0.000 2.232 67 D HA -0.072 4.567 4.640 -0.001 0.000 0.220 67 D C 2.314 178.589 176.300 -0.042 0.000 0.982 67 D CA 2.116 56.089 54.000 -0.044 0.000 0.892 67 D CB -0.890 39.889 40.800 -0.035 0.000 1.040 67 D HN 0.565 nan 8.370 nan 0.000 0.463 68 T N -0.768 113.758 114.554 -0.046 0.000 2.995 68 T HA -0.079 4.270 4.350 -0.001 0.000 0.269 68 T C 0.922 175.600 174.700 -0.036 0.000 1.091 68 T CA 0.684 62.762 62.100 -0.037 0.000 1.128 68 T CB 0.076 68.922 68.868 -0.037 0.000 0.891 68 T HN -0.055 nan 8.240 nan 0.000 0.492 69 K N 0.278 120.635 120.400 -0.071 0.000 3.339 69 K HA -0.111 4.208 4.320 -0.001 0.000 0.299 69 K C -0.195 176.365 176.600 -0.066 0.000 1.270 69 K CA 0.439 56.671 56.287 -0.092 0.000 0.875 69 K CB -2.714 29.771 32.500 -0.024 0.000 1.298 69 K HN 0.579 nan 8.250 nan 0.000 0.485 70 I N 0.415 120.957 120.570 -0.047 0.000 2.396 70 I HA 0.208 4.377 4.170 -0.001 0.000 0.292 70 I C 0.626 176.780 176.117 0.062 0.000 0.999 70 I CA -0.660 60.691 61.300 0.085 0.000 1.310 70 I CB 0.488 38.502 38.000 0.023 0.000 1.404 70 I HN -0.048 nan 8.210 nan 0.000 0.496 71 W N 5.773 127.255 121.300 0.303 0.000 2.315 71 W HA 0.242 4.901 4.660 -0.001 0.000 0.316 71 W C 0.379 177.032 176.519 0.222 0.000 1.211 71 W CA -0.118 57.346 57.345 0.199 0.000 1.201 71 W CB 0.655 30.161 29.460 0.077 0.000 1.184 71 W HN 0.513 nan 8.180 nan 0.000 0.544 72 N N 1.443 120.346 118.700 0.338 0.000 2.671 72 N HA 0.786 5.525 4.740 -0.001 0.000 0.303 72 N C 0.594 176.232 175.510 0.213 0.000 1.277 72 N CA 0.035 53.221 53.050 0.227 0.000 0.933 72 N CB 0.024 38.587 38.487 0.126 0.000 1.190 72 N HN 0.692 nan 8.380 nan 0.000 0.600 73 G N -0.658 108.218 108.800 0.127 0.000 2.601 73 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.261 73 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.261 73 G C 0.668 175.598 174.900 0.050 0.000 1.289 73 G CA 0.576 45.720 45.100 0.072 0.000 0.920 73 G HN 0.668 nan 8.290 nan 0.000 0.571 74 M N -0.628 118.974 119.600 0.002 0.000 2.159 74 M HA -0.097 4.382 4.480 -0.001 0.000 0.263 74 M C 2.810 179.084 176.300 -0.043 0.000 1.063 74 M CA 2.000 57.280 55.300 -0.032 0.000 1.110 74 M CB -0.544 32.021 32.600 -0.058 0.000 1.374 74 M HN 0.374 nan 8.290 nan 0.000 0.411 75 V N 0.299 120.203 119.914 -0.017 0.000 2.332 75 V HA -0.212 3.907 4.120 -0.001 0.000 0.248 75 V C 2.582 178.575 176.094 -0.168 0.000 1.055 75 V CA 2.211 64.425 62.300 -0.144 0.000 1.038 75 V CB -1.670 30.076 31.823 -0.128 0.000 0.651 75 V HN 0.631 nan 8.190 nan 0.000 0.450 76 G N -0.591 108.233 108.800 0.040 0.000 2.418 76 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 76 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 76 G C 1.453 176.396 174.900 0.073 0.000 1.158 76 G CA 0.796 45.972 45.100 0.126 0.000 0.771 76 G HN 0.572 nan 8.290 nan 0.000 0.545 77 E N 0.008 120.238 120.200 0.049 0.000 2.153 77 E HA -0.050 4.299 4.350 -0.001 0.000 0.194 77 E C 2.549 179.119 176.600 -0.050 0.000 0.988 77 E CA 0.496 56.913 56.400 0.028 0.000 0.811 77 E CB -0.140 29.559 29.700 -0.002 0.000 0.746 77 E HN 0.416 nan 8.360 nan 0.000 0.466 78 L N 0.277 121.420 121.223 -0.133 0.000 2.068 78 L HA -0.123 4.217 4.340 -0.001 0.000 0.204 78 L C 2.501 179.224 176.870 -0.246 0.000 1.076 78 L CA 0.552 55.280 54.840 -0.186 0.000 0.753 78 L CB -0.345 41.572 42.059 -0.238 0.000 0.910 78 L HN 0.015 nan 8.230 nan 0.000 0.439 79 V N -0.931 118.750 119.914 -0.389 0.000 2.343 79 V HA -0.293 3.827 4.120 -0.001 0.000 0.247 79 V C 1.811 177.612 176.094 -0.489 0.000 1.051 79 V CA 1.736 63.704 62.300 -0.554 0.000 1.036 79 V CB -0.623 30.658 31.823 -0.903 0.000 0.654 79 V HN 0.364 nan 8.190 nan 0.000 0.451 80 Y N 0.307 120.583 120.300 -0.040 0.000 2.461 80 Y HA 0.459 5.009 4.550 -0.001 0.000 0.277 80 Y C 1.802 177.686 175.900 -0.027 0.000 1.182 80 Y CA -0.033 58.057 58.100 -0.016 0.000 1.276 80 Y CB -0.376 38.090 38.460 0.009 0.000 1.087 80 Y HN 0.312 nan 8.280 nan 0.000 0.519 81 G N 0.182 108.998 108.800 0.026 0.000 2.147 81 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.244 81 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.244 81 G C 1.198 176.104 174.900 0.009 0.000 1.005 81 G CA 0.367 45.470 45.100 0.004 0.000 0.713 81 G HN 0.244 nan 8.290 nan 0.000 0.515 82 K N -0.472 119.939 120.400 0.018 0.000 2.356 82 K HA 0.568 4.887 4.320 -0.001 0.000 0.195 82 K C 1.110 177.700 176.600 -0.015 0.000 1.037 82 K CA 1.142 57.436 56.287 0.012 0.000 1.014 82 K CB 0.578 33.098 32.500 0.032 0.000 0.815 82 K HN 1.169 nan 8.250 nan 0.000 0.507 83 A N 0.680 123.478 122.820 -0.038 0.000 2.539 83 A HA 0.452 4.772 4.320 -0.001 0.000 0.296 83 A C -0.467 177.066 177.584 -0.084 0.000 1.073 83 A CA -0.632 51.371 52.037 -0.057 0.000 0.700 83 A CB 1.216 20.180 19.000 -0.060 0.000 1.296 83 A HN -0.080 nan 8.150 nan 0.000 0.405 84 D N -0.004 120.337 120.400 -0.098 0.000 2.327 84 D HA 0.192 4.831 4.640 -0.001 0.000 0.205 84 D C 0.164 176.373 176.300 -0.151 0.000 0.989 84 D CA 1.247 55.168 54.000 -0.132 0.000 0.873 84 D CB 0.729 41.431 40.800 -0.163 0.000 0.955 84 D HN 0.492 nan 8.370 nan 0.000 0.515 85 I N -0.489 120.001 120.570 -0.133 0.000 2.828 85 I HA 0.426 4.596 4.170 -0.001 0.000 0.295 85 I C -2.118 173.941 176.117 -0.096 0.000 1.459 85 I CA -0.798 60.427 61.300 -0.125 0.000 1.015 85 I CB 2.100 40.020 38.000 -0.133 0.000 1.345 85 I HN -0.199 nan 8.210 nan 0.000 0.449 86 A N 7.806 130.573 122.820 -0.089 0.000 2.319 86 A HA 0.799 5.118 4.320 -0.001 0.000 0.310 86 A C -1.139 176.431 177.584 -0.024 0.000 1.152 86 A CA -0.413 51.584 52.037 -0.065 0.000 0.783 86 A CB 0.759 19.715 19.000 -0.075 0.000 1.184 86 A HN 0.557 nan 8.150 nan 0.000 0.474 87 I N 2.591 123.139 120.570 -0.036 0.000 2.464 87 I HA 0.611 4.781 4.170 -0.001 0.000 0.277 87 I C 0.256 176.356 176.117 -0.029 0.000 1.040 87 I CA 0.078 61.356 61.300 -0.037 0.000 1.153 87 I CB 1.254 39.197 38.000 -0.095 0.000 1.274 87 I HN 0.801 nan 8.210 nan 0.000 0.469 88 A N 7.622 130.470 122.820 0.046 0.000 2.536 88 A HA 0.732 5.051 4.320 -0.001 0.000 0.293 88 A C -2.811 174.769 177.584 -0.005 0.000 1.119 88 A CA -0.947 51.087 52.037 -0.005 0.000 0.654 88 A CB 1.318 20.293 19.000 -0.042 0.000 1.291 88 A HN 0.345 nan 8.150 nan 0.000 0.439 89 P HA 0.292 nan 4.420 nan 0.000 0.230 89 P C -0.924 175.839 177.300 -0.895 0.000 1.791 89 P CA 0.184 62.557 63.100 -1.212 0.000 1.020 89 P CB -0.319 30.240 31.700 -1.901 0.000 1.977 90 L N 2.458 123.522 121.223 -0.265 0.000 2.257 90 L HA 0.317 4.656 4.340 -0.001 0.000 0.290 90 L C 0.196 177.095 176.870 0.049 0.000 1.044 90 L CA 0.081 54.932 54.840 0.019 0.000 0.810 90 L CB 0.820 43.045 42.059 0.277 0.000 1.193 90 L HN -0.004 nan 8.230 nan 0.000 0.425 91 T N 6.282 120.842 114.554 0.010 0.000 2.888 91 T HA 0.279 4.628 4.350 -0.001 0.000 0.301 91 T C 0.535 175.057 174.700 -0.297 0.000 1.001 91 T CA 0.142 62.221 62.100 -0.036 0.000 1.147 91 T CB -0.017 68.829 68.868 -0.037 0.000 0.931 91 T HN 0.383 nan 8.240 nan 0.000 0.541 92 I N 4.617 124.850 120.570 -0.562 0.000 2.421 92 I HA 0.200 4.369 4.170 -0.001 0.000 0.291 92 I C 1.096 176.950 176.117 -0.438 0.000 1.089 92 I CA -0.157 60.551 61.300 -0.986 0.000 1.354 92 I CB 0.003 37.502 38.000 -0.836 0.000 1.413 92 I HN 0.691 nan 8.210 nan 0.000 0.513 93 T N 2.574 116.974 114.554 -0.257 0.000 2.916 93 T HA 0.340 4.690 4.350 -0.001 0.000 0.292 93 T C 0.562 175.272 174.700 0.017 0.000 1.055 93 T CA -0.897 61.161 62.100 -0.070 0.000 1.009 93 T CB 2.020 70.895 68.868 0.010 0.000 1.118 93 T HN 0.363 nan 8.240 nan 0.000 0.497 94 L N 2.605 123.842 121.223 0.023 0.000 1.989 94 L HA -0.072 4.268 4.340 -0.001 0.000 0.211 94 L C 2.698 179.628 176.870 0.101 0.000 1.071 94 L CA 2.677 57.547 54.840 0.050 0.000 0.749 94 L CB -1.005 41.075 42.059 0.033 0.000 0.890 94 L HN 0.791 nan 8.230 nan 0.000 0.431 95 V N -2.395 117.604 119.914 0.142 0.000 2.469 95 V HA -0.248 3.871 4.120 -0.001 0.000 0.251 95 V C 2.555 178.820 176.094 0.285 0.000 1.064 95 V CA 2.033 64.478 62.300 0.242 0.000 1.066 95 V CB -1.077 30.919 31.823 0.288 0.000 0.667 95 V HN 0.496 nan 8.190 nan 0.000 0.461 96 R N 0.281 120.910 120.500 0.215 0.000 2.100 96 R HA -0.010 4.329 4.340 -0.001 0.000 0.220 96 R C 2.387 178.711 176.300 0.040 0.000 1.091 96 R CA 1.263 57.392 56.100 0.048 0.000 0.986 96 R CB -0.319 30.133 30.300 0.254 0.000 0.888 96 R HN 0.585 nan 8.270 nan 0.000 0.444 97 E N 1.333 121.647 120.200 0.190 0.000 2.333 97 E HA -0.176 4.174 4.350 -0.001 0.000 0.198 97 E C 1.130 177.752 176.600 0.035 0.000 1.007 97 E CA 1.177 57.678 56.400 0.168 0.000 0.845 97 E CB 0.130 29.931 29.700 0.168 0.000 0.766 97 E HN 0.323 nan 8.360 nan 0.000 0.507 98 E N -0.895 119.320 120.200 0.024 0.000 2.285 98 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 98 E C 1.659 178.225 176.600 -0.057 0.000 0.997 98 E CA 1.144 57.551 56.400 0.011 0.000 0.845 98 E CB 0.402 30.143 29.700 0.068 0.000 0.782 98 E HN 0.370 nan 8.360 nan 0.000 0.491 99 V N -1.621 118.189 119.914 -0.174 0.000 3.604 99 V HA 0.289 4.408 4.120 -0.001 0.000 0.277 99 V C 0.651 176.532 176.094 -0.356 0.000 1.399 99 V CA -0.340 61.782 62.300 -0.297 0.000 1.034 99 V CB -0.286 31.216 31.823 -0.534 0.000 0.824 99 V HN 0.111 nan 8.190 nan 0.000 0.439 100 I N -2.964 117.398 120.570 -0.347 0.000 3.191 100 I HA 0.749 4.918 4.170 -0.001 0.000 0.313 100 I C -1.637 174.291 176.117 -0.314 0.000 1.193 100 I CA -0.833 60.240 61.300 -0.378 0.000 0.968 100 I CB 2.188 39.867 38.000 -0.534 0.000 1.262 100 I HN -0.207 nan 8.210 nan 0.000 0.456 101 D N 1.891 122.105 120.400 -0.310 0.000 2.163 101 D HA 0.569 5.209 4.640 -0.001 0.000 0.248 101 D C -1.305 174.831 176.300 -0.273 0.000 1.035 101 D CA 0.274 54.160 54.000 -0.191 0.000 0.872 101 D CB 1.847 42.577 40.800 -0.116 0.000 1.183 101 D HN 0.282 nan 8.370 nan 0.000 0.445 102 F N 0.464 120.395 119.950 -0.032 0.000 2.522 102 F HA 0.280 4.807 4.527 -0.001 0.000 0.324 102 F C 1.012 176.819 175.800 0.012 0.000 1.077 102 F CA -0.779 57.218 58.000 -0.006 0.000 0.944 102 F CB 1.567 40.561 39.000 -0.010 0.000 1.175 102 F HN 0.148 nan 8.300 nan 0.000 0.468 103 S N 2.238 118.109 115.700 0.285 0.000 2.655 103 S HA 0.465 4.935 4.470 -0.001 0.000 0.265 103 S C -0.189 174.508 174.600 0.162 0.000 1.240 103 S CA -1.036 57.275 58.200 0.184 0.000 0.986 103 S CB 0.740 64.053 63.200 0.188 0.000 0.985 103 S HN 0.379 nan 8.310 nan 0.000 0.562 104 K N 1.888 122.352 120.400 0.107 0.000 2.380 104 K HA 0.259 4.579 4.320 -0.001 0.000 0.267 104 K C -2.301 174.342 176.600 0.072 0.000 0.990 104 K CA -1.787 54.536 56.287 0.060 0.000 0.946 104 K CB -0.451 32.075 32.500 0.043 0.000 0.937 104 K HN 0.552 nan 8.250 nan 0.000 0.491 105 P HA -0.045 nan 4.420 nan 0.000 0.266 105 P C 0.113 177.420 177.300 0.012 0.000 1.195 105 P CA 0.171 63.220 63.100 -0.084 0.000 0.768 105 P CB 0.138 31.725 31.700 -0.187 0.000 0.838 106 F N 0.835 120.835 119.950 0.084 0.000 2.721 106 F HA 0.522 5.048 4.527 -0.001 0.000 0.301 106 F C 0.530 176.400 175.800 0.118 0.000 1.096 106 F CA -0.481 57.592 58.000 0.122 0.000 1.308 106 F CB 0.206 39.321 39.000 0.191 0.000 1.086 106 F HN 0.112 nan 8.300 nan 0.000 0.587 107 M N 0.606 120.026 119.600 -0.300 0.000 2.365 107 M HA 0.449 4.928 4.480 -0.001 0.000 0.288 107 M C -1.559 174.484 176.300 -0.427 0.000 1.152 107 M CA -0.258 54.883 55.300 -0.266 0.000 0.948 107 M CB 2.101 34.566 32.600 -0.226 0.000 1.729 107 M HN -0.093 nan 8.290 nan 0.000 0.487 108 S N 4.718 120.220 115.700 -0.329 0.000 2.549 108 S HA 0.930 5.399 4.470 -0.001 0.000 0.297 108 S C -0.869 173.505 174.600 -0.378 0.000 1.115 108 S CA -0.776 57.221 58.200 -0.338 0.000 1.059 108 S CB 1.421 64.490 63.200 -0.218 0.000 1.046 108 S HN 0.642 nan 8.310 nan 0.000 0.506 109 L N -0.652 120.335 121.223 -0.392 0.000 2.963 109 L HA 1.075 5.414 4.340 -0.001 0.000 0.273 109 L C -0.428 176.266 176.870 -0.293 0.000 1.078 109 L CA -1.047 53.585 54.840 -0.347 0.000 0.970 109 L CB 1.198 42.985 42.059 -0.453 0.000 1.564 109 L HN 0.785 nan 8.230 nan 0.000 0.381 110 G N -0.294 108.353 108.800 -0.254 0.000 2.523 110 G HA2 0.502 4.462 3.960 -0.001 0.000 0.291 110 G HA3 0.502 4.462 3.960 -0.001 0.000 0.291 110 G C -1.532 173.218 174.900 -0.249 0.000 1.450 110 G CA -0.953 43.986 45.100 -0.268 0.000 0.790 110 G HN 0.707 nan 8.290 nan 0.000 0.496 111 I N 1.560 121.930 120.570 -0.333 0.000 2.710 111 I HA 0.338 4.508 4.170 -0.001 0.000 0.286 111 I C 0.940 176.939 176.117 -0.196 0.000 1.181 111 I CA 0.527 61.656 61.300 -0.286 0.000 1.430 111 I CB 0.986 38.722 38.000 -0.439 0.000 1.367 111 I HN 0.638 nan 8.210 nan 0.000 0.577 112 S N 6.147 121.773 115.700 -0.124 0.000 2.651 112 S HA 0.705 5.174 4.470 -0.001 0.000 0.279 112 S C -0.796 173.771 174.600 -0.055 0.000 1.148 112 S CA -1.004 57.153 58.200 -0.073 0.000 0.837 112 S CB 1.681 64.851 63.200 -0.050 0.000 1.138 112 S HN 0.394 nan 8.310 nan 0.000 0.478 113 I N 1.625 122.177 120.570 -0.029 0.000 2.359 113 I HA 0.410 4.580 4.170 -0.001 0.000 0.294 113 I C -0.234 175.882 176.117 -0.003 0.000 0.987 113 I CA -0.501 60.781 61.300 -0.029 0.000 1.225 113 I CB 1.656 39.638 38.000 -0.030 0.000 1.366 113 I HN 0.640 nan 8.210 nan 0.000 0.466 114 M N 8.590 128.198 119.600 0.014 0.000 2.167 114 M HA 0.608 5.088 4.480 -0.001 0.000 0.333 114 M C -1.121 175.221 176.300 0.069 0.000 1.030 114 M CA -0.507 54.836 55.300 0.071 0.000 0.963 114 M CB 1.125 33.815 32.600 0.151 0.000 1.589 114 M HN 0.613 nan 8.290 nan 0.000 0.431 115 I N 1.029 121.634 120.570 0.058 0.000 2.892 115 I HA 0.600 4.770 4.170 -0.001 0.000 0.306 115 I C -1.020 175.136 176.117 0.064 0.000 1.078 115 I CA -1.155 60.175 61.300 0.050 0.000 1.032 115 I CB 1.959 39.974 38.000 0.025 0.000 1.229 115 I HN 0.684 nan 8.210 nan 0.000 0.435 116 K N 2.990 123.430 120.400 0.067 0.000 2.270 116 K HA 0.263 4.583 4.320 -0.001 0.000 0.276 116 K C -0.311 176.316 176.600 0.046 0.000 1.023 116 K CA -0.460 55.864 56.287 0.062 0.000 0.955 116 K CB 0.803 33.342 32.500 0.066 0.000 0.975 116 K HN 0.578 nan 8.250 nan 0.000 0.471 117 K N 1.729 122.153 120.400 0.041 0.000 2.550 117 K HA -0.089 4.230 4.320 -0.001 0.000 0.280 117 K C 0.765 177.382 176.600 0.028 0.000 0.987 117 K CA 1.358 57.664 56.287 0.033 0.000 1.048 117 K CB 0.226 32.744 32.500 0.030 0.000 0.879 117 K HN 0.982 nan 8.250 nan 0.000 0.491 118 G N 2.157 110.971 108.800 0.024 0.000 2.213 118 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.236 118 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.236 118 G C 0.201 175.113 174.900 0.019 0.000 0.991 118 G CA 0.008 45.120 45.100 0.020 0.000 0.629 118 G HN 0.580 nan 8.290 nan 0.000 0.517 119 T N 4.126 118.693 114.554 0.022 0.000 2.853 119 T HA 0.444 4.794 4.350 -0.001 0.000 0.298 119 T C -1.383 173.322 174.700 0.009 0.000 0.978 119 T CA 0.201 62.312 62.100 0.019 0.000 1.152 119 T CB 1.608 70.489 68.868 0.022 0.000 0.914 119 T HN 0.232 nan 8.240 nan 0.000 0.539 120 P HA 0.221 nan 4.420 nan 0.000 0.232 120 P C -0.812 176.482 177.300 -0.010 0.000 1.738 120 P CA -0.039 63.060 63.100 -0.001 0.000 0.948 120 P CB -0.232 31.467 31.700 -0.000 0.000 1.943 121 I N 0.974 121.536 120.570 -0.013 0.000 2.498 121 I HA 0.243 4.413 4.170 -0.001 0.000 0.290 121 I C 0.936 177.041 176.117 -0.021 0.000 1.032 121 I CA -0.696 60.587 61.300 -0.028 0.000 1.073 121 I CB 2.282 40.255 38.000 -0.045 0.000 1.251 121 I HN 0.023 nan 8.210 nan 0.000 0.426 122 E N 2.748 122.935 120.200 -0.022 0.000 2.572 122 E HA 0.141 4.491 4.350 -0.001 0.000 0.220 122 E C -0.107 176.486 176.600 -0.012 0.000 0.945 122 E CA 0.008 56.400 56.400 -0.013 0.000 1.070 122 E CB 1.054 30.749 29.700 -0.009 0.000 1.090 122 E HN 0.713 nan 8.360 nan 0.000 0.506 123 S N -1.428 114.260 115.700 -0.021 0.000 2.636 123 S HA 0.562 5.031 4.470 -0.001 0.000 0.268 123 S C 0.594 175.184 174.600 -0.017 0.000 1.159 123 S CA -0.374 57.823 58.200 -0.006 0.000 0.815 123 S CB 1.010 64.212 63.200 0.004 0.000 1.130 123 S HN -0.037 nan 8.310 nan 0.000 0.471 124 A N 0.580 123.422 122.820 0.038 0.000 1.933 124 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 124 A C 1.937 179.532 177.584 0.018 0.000 1.175 124 A CA 2.198 54.274 52.037 0.065 0.000 0.628 124 A CB -1.285 17.897 19.000 0.303 0.000 0.814 124 A HN 0.973 nan 8.150 nan 0.000 0.444 125 E N 0.710 120.921 120.200 0.018 0.000 2.058 125 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 125 E C 1.354 177.932 176.600 -0.036 0.000 0.997 125 E CA 1.865 58.257 56.400 -0.014 0.000 0.801 125 E CB -0.331 29.356 29.700 -0.020 0.000 0.746 125 E HN 0.530 nan 8.360 nan 0.000 0.450 126 D N -0.355 120.018 120.400 -0.045 0.000 2.149 126 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 126 D C 1.951 178.193 176.300 -0.097 0.000 0.990 126 D CA 0.897 54.863 54.000 -0.058 0.000 0.839 126 D CB -0.161 40.608 40.800 -0.051 0.000 0.948 126 D HN 0.253 nan 8.370 nan 0.000 0.460 127 L N 0.569 121.690 121.223 -0.170 0.000 2.056 127 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 127 L C 2.451 179.179 176.870 -0.237 0.000 1.078 127 L CA 1.309 55.947 54.840 -0.337 0.000 0.749 127 L CB -0.509 41.118 42.059 -0.720 0.000 0.901 127 L HN 0.083 nan 8.230 nan 0.000 0.433 128 S N -0.532 115.091 115.700 -0.128 0.000 2.447 128 S HA -0.158 4.311 4.470 -0.001 0.000 0.233 128 S C 1.633 176.235 174.600 0.004 0.000 1.006 128 S CA 0.768 58.975 58.200 0.011 0.000 0.957 128 S CB -0.274 62.961 63.200 0.058 0.000 0.773 128 S HN 0.384 nan 8.310 nan 0.000 0.507 129 K N 1.022 121.407 120.400 -0.026 0.000 2.437 129 K HA 0.175 4.495 4.320 -0.001 0.000 0.198 129 K C 0.155 176.739 176.600 -0.028 0.000 1.024 129 K CA -0.067 56.208 56.287 -0.021 0.000 1.148 129 K CB 0.191 32.678 32.500 -0.021 0.000 0.860 129 K HN 0.713 nan 8.250 nan 0.000 0.515 130 Q N -2.120 117.656 119.800 -0.040 0.000 2.648 130 Q HA 0.252 4.591 4.340 -0.001 0.000 0.300 130 Q C 0.264 176.215 176.000 -0.081 0.000 0.954 130 Q CA -0.882 54.894 55.803 -0.046 0.000 0.757 130 Q CB 1.001 29.718 28.738 -0.036 0.000 1.482 130 Q HN -0.029 nan 8.270 nan 0.000 0.437 131 T N -4.120 110.387 114.554 -0.078 0.000 2.966 131 T HA 0.091 4.441 4.350 -0.001 0.000 0.254 131 T C 1.033 175.698 174.700 -0.059 0.000 0.961 131 T CA 0.508 62.535 62.100 -0.122 0.000 0.915 131 T CB -0.207 68.610 68.868 -0.085 0.000 1.186 131 T HN 0.740 nan 8.240 nan 0.000 0.505 132 E N 1.967 122.154 120.200 -0.022 0.000 2.097 132 E HA -0.071 4.279 4.350 -0.001 0.000 0.196 132 E C 0.431 177.048 176.600 0.027 0.000 1.000 132 E CA 0.864 57.267 56.400 0.005 0.000 0.804 132 E CB -0.605 29.099 29.700 0.007 0.000 0.740 132 E HN 0.578 nan 8.360 nan 0.000 0.454 133 I N 1.955 122.544 120.570 0.031 0.000 2.304 133 I HA 0.291 4.461 4.170 -0.001 0.000 0.291 133 I C 0.198 176.388 176.117 0.122 0.000 1.018 133 I CA -0.764 60.578 61.300 0.070 0.000 1.260 133 I CB 1.236 39.265 38.000 0.049 0.000 1.390 133 I HN 0.188 nan 8.210 nan 0.000 0.475 134 A N 7.187 130.102 122.820 0.159 0.000 2.313 134 A HA 0.678 4.998 4.320 -0.001 0.000 0.261 134 A C -0.868 176.829 177.584 0.187 0.000 1.090 134 A CA 0.004 52.163 52.037 0.202 0.000 0.807 134 A CB 0.448 19.618 19.000 0.283 0.000 1.055 134 A HN 0.713 nan 8.150 nan 0.000 0.492 135 Y N -2.452 117.887 120.300 0.066 0.000 2.558 135 Y HA 0.724 5.274 4.550 -0.000 0.000 0.333 135 Y C -0.053 175.781 175.900 -0.109 0.000 1.125 135 Y CA -0.528 57.436 58.100 -0.226 0.000 1.039 135 Y CB 0.676 39.040 38.460 -0.160 0.000 1.331 135 Y HN 1.133 nan 8.280 nan 0.000 0.456 136 G N 0.185 108.961 108.800 -0.041 0.000 2.706 136 G HA2 0.710 4.669 3.960 -0.001 0.000 0.307 136 G HA3 0.710 4.669 3.960 -0.001 0.000 0.307 136 G C -1.148 173.888 174.900 0.228 0.000 1.307 136 G CA -0.346 44.747 45.100 -0.012 0.000 0.790 136 G HN 1.305 nan 8.290 nan 0.000 0.503 137 T N -2.798 111.969 114.554 0.355 0.000 2.647 137 T HA 0.650 4.999 4.350 -0.001 0.000 0.295 137 T C -0.256 174.821 174.700 0.628 0.000 1.126 137 T CA -0.805 61.597 62.100 0.503 0.000 1.040 137 T CB 0.641 69.748 68.868 0.398 0.000 1.472 137 T HN 0.524 nan 8.240 nan 0.000 0.500 138 L N 1.853 123.382 121.223 0.510 0.000 2.483 138 L HA 0.212 4.552 4.340 -0.001 0.000 0.276 138 L C 1.427 178.498 176.870 0.335 0.000 1.213 138 L CA -0.002 55.070 54.840 0.386 0.000 0.843 138 L CB 0.334 42.559 42.059 0.277 0.000 1.107 138 L HN 0.995 nan 8.230 nan 0.000 0.487 139 D N -0.869 119.663 120.400 0.219 0.000 2.378 139 D HA -0.044 4.596 4.640 -0.001 0.000 0.227 139 D C 0.449 176.716 176.300 -0.054 0.000 1.012 139 D CA 0.170 54.173 54.000 0.006 0.000 0.905 139 D CB 0.378 41.189 40.800 0.018 0.000 0.895 139 D HN 0.289 nan 8.370 nan 0.000 0.532 140 S N -1.976 113.747 115.700 0.038 0.000 2.570 140 S HA 0.671 5.140 4.470 -0.001 0.000 0.270 140 S C -0.370 174.264 174.600 0.057 0.000 1.149 140 S CA -0.035 58.179 58.200 0.023 0.000 0.837 140 S CB 1.220 64.431 63.200 0.019 0.000 1.124 140 S HN 0.843 nan 8.310 nan 0.000 0.465 141 G N 1.558 110.380 108.800 0.038 0.000 2.384 141 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.668 141 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.668 141 G C 0.634 175.556 174.900 0.037 0.000 1.280 141 G CA 0.492 45.618 45.100 0.044 0.000 0.992 141 G HN 1.727 nan 8.290 nan 0.000 0.512 142 S N -1.442 114.274 115.700 0.027 0.000 2.383 142 S HA -0.069 4.400 4.470 -0.001 0.000 0.227 142 S C 2.204 176.828 174.600 0.041 0.000 1.026 142 S CA 2.541 60.749 58.200 0.014 0.000 0.981 142 S CB -0.557 62.632 63.200 -0.019 0.000 0.818 142 S HN 1.086 nan 8.310 nan 0.000 0.472 143 T N 2.283 116.876 114.554 0.066 0.000 2.708 143 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 143 T C 1.777 176.667 174.700 0.316 0.000 1.037 143 T CA 1.627 63.808 62.100 0.136 0.000 1.146 143 T CB -0.301 68.647 68.868 0.134 0.000 0.865 143 T HN 0.564 nan 8.240 nan 0.000 0.435 144 K N 0.746 121.303 120.400 0.263 0.000 2.057 144 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 144 K C 2.182 178.813 176.600 0.053 0.000 1.049 144 K CA 1.149 57.602 56.287 0.278 0.000 0.931 144 K CB 0.043 32.647 32.500 0.174 0.000 0.714 144 K HN 0.131 nan 8.250 nan 0.000 0.440 145 E N 0.207 120.401 120.200 -0.010 0.000 2.150 145 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 145 E C 1.705 178.215 176.600 -0.150 0.000 0.985 145 E CA 0.721 57.046 56.400 -0.124 0.000 0.814 145 E CB -0.283 29.375 29.700 -0.069 0.000 0.752 145 E HN 0.348 nan 8.360 nan 0.000 0.466 146 F N 0.736 120.555 119.950 -0.218 0.000 2.095 146 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 146 F C 1.949 177.491 175.800 -0.430 0.000 1.104 146 F CA 1.401 59.186 58.000 -0.358 0.000 1.232 146 F CB -0.465 38.229 39.000 -0.511 0.000 0.987 146 F HN -0.096 nan 8.300 nan 0.000 0.475 147 F N 0.248 120.021 119.950 -0.294 0.000 2.163 147 F HA -0.047 4.480 4.527 0.000 0.000 0.297 147 F C 2.739 178.128 175.800 -0.685 0.000 1.094 147 F CA 1.546 59.343 58.000 -0.339 0.000 1.290 147 F CB -0.802 38.256 39.000 0.097 0.000 1.017 147 F HN -0.161 nan 8.300 nan 0.000 0.483 148 R N 1.411 121.309 120.500 -1.003 0.000 2.091 148 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 148 R C 2.066 177.965 176.300 -0.668 0.000 1.136 148 R CA 2.013 57.194 56.100 -1.532 0.000 0.959 148 R CB -0.236 29.371 30.300 -1.156 0.000 0.856 148 R HN 0.344 nan 8.270 nan 0.000 0.437 149 R N -0.351 119.879 120.500 -0.450 0.000 2.334 149 R HA 0.167 4.506 4.340 -0.001 0.000 0.216 149 R C 0.416 176.564 176.300 -0.252 0.000 0.905 149 R CA 0.034 55.968 56.100 -0.277 0.000 1.064 149 R CB 0.152 30.324 30.300 -0.213 0.000 1.046 149 R HN -0.100 nan 8.270 nan 0.000 0.508 150 S N 1.088 116.590 115.700 -0.329 0.000 2.562 150 S HA 0.103 4.573 4.470 -0.001 0.000 0.281 150 S C 0.472 175.024 174.600 -0.081 0.000 1.333 150 S CA -0.379 57.663 58.200 -0.263 0.000 1.052 150 S CB 0.929 63.928 63.200 -0.334 0.000 0.884 150 S HN 0.426 nan 8.310 nan 0.000 0.506 151 K N 2.954 123.323 120.400 -0.053 0.000 2.355 151 K HA 0.246 4.565 4.320 -0.001 0.000 0.198 151 K C -0.131 176.466 176.600 -0.006 0.000 1.039 151 K CA -0.168 56.111 56.287 -0.015 0.000 1.075 151 K CB 0.239 32.727 32.500 -0.020 0.000 0.870 151 K HN 0.505 nan 8.250 nan 0.000 0.540 152 I N 1.676 122.243 120.570 -0.004 0.000 2.496 152 I HA 0.009 4.178 4.170 -0.001 0.000 0.285 152 I C 1.704 177.774 176.117 -0.078 0.000 1.080 152 I CA 0.156 61.415 61.300 -0.067 0.000 1.404 152 I CB 0.660 38.576 38.000 -0.140 0.000 1.403 152 I HN 0.097 nan 8.210 nan 0.000 0.539 153 A N 6.911 129.676 122.820 -0.092 0.000 1.869 153 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 153 A C 2.222 179.776 177.584 -0.049 0.000 1.203 153 A CA 2.207 54.213 52.037 -0.051 0.000 0.638 153 A CB -0.794 18.174 19.000 -0.054 0.000 0.831 153 A HN 0.602 nan 8.150 nan 0.000 0.450 154 V N -0.969 118.835 119.914 -0.182 0.000 2.287 154 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 154 V C 2.379 178.531 176.094 0.097 0.000 1.053 154 V CA 2.221 64.441 62.300 -0.134 0.000 1.027 154 V CB -1.060 30.576 31.823 -0.312 0.000 0.646 154 V HN 0.556 nan 8.190 nan 0.000 0.447 155 F N 0.717 120.773 119.950 0.176 0.000 2.259 155 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 155 F C 2.193 178.187 175.800 0.323 0.000 1.088 155 F CA 1.076 59.250 58.000 0.290 0.000 1.358 155 F CB -1.145 37.888 39.000 0.054 0.000 1.040 155 F HN 0.325 nan 8.300 nan 0.000 0.505 156 D N 0.453 121.059 120.400 0.342 0.000 2.097 156 D HA -0.212 4.427 4.640 -0.001 0.000 0.195 156 D C 2.275 178.770 176.300 0.325 0.000 0.989 156 D CA 1.527 55.708 54.000 0.303 0.000 0.827 156 D CB -0.095 40.809 40.800 0.172 0.000 0.966 156 D HN 0.162 nan 8.370 nan 0.000 0.456 157 K N -0.509 120.043 120.400 0.253 0.000 2.063 157 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 157 K C 2.228 179.015 176.600 0.311 0.000 1.048 157 K CA 1.306 57.727 56.287 0.224 0.000 0.928 157 K CB -0.114 32.480 32.500 0.157 0.000 0.713 157 K HN 0.245 nan 8.250 nan 0.000 0.442 158 M N -0.411 119.439 119.600 0.416 0.000 2.117 158 M HA -0.208 4.271 4.480 -0.001 0.000 0.262 158 M C 2.115 178.686 176.300 0.453 0.000 1.065 158 M CA 1.671 57.285 55.300 0.522 0.000 1.114 158 M CB -0.492 32.443 32.600 0.559 0.000 1.361 158 M HN 0.430 nan 8.290 nan 0.000 0.408 159 W N 1.197 122.666 121.300 0.282 0.000 2.355 159 W HA -0.203 4.457 4.660 0.001 0.000 0.309 159 W C 1.781 178.382 176.519 0.136 0.000 1.206 159 W CA 1.779 59.247 57.345 0.204 0.000 1.284 159 W CB -0.356 29.253 29.460 0.249 0.000 1.145 159 W HN 0.165 nan 8.180 nan 0.000 0.502 160 T N 0.498 115.087 114.554 0.058 0.000 2.699 160 T HA -0.341 4.009 4.350 -0.001 0.000 0.268 160 T C 1.305 175.913 174.700 -0.153 0.000 1.036 160 T CA 2.192 64.232 62.100 -0.099 0.000 1.147 160 T CB -0.944 67.959 68.868 0.059 0.000 0.862 160 T HN 0.400 nan 8.240 nan 0.000 0.446 161 Y N 1.576 121.795 120.300 -0.136 0.000 2.133 161 Y HA -0.034 4.515 4.550 -0.002 0.000 0.287 161 Y C 2.299 178.006 175.900 -0.321 0.000 1.134 161 Y CA 1.185 59.169 58.100 -0.194 0.000 1.133 161 Y CB -0.548 37.816 38.460 -0.159 0.000 0.987 161 Y HN 0.103 nan 8.280 nan 0.000 0.502 162 M N 0.970 120.111 119.600 -0.766 0.000 2.108 162 M HA -0.223 4.257 4.480 -0.001 0.000 0.261 162 M C 2.265 178.152 176.300 -0.687 0.000 1.066 162 M CA 2.325 57.078 55.300 -0.913 0.000 1.107 162 M CB -0.524 31.795 32.600 -0.469 0.000 1.356 162 M HN 0.363 nan 8.290 nan 0.000 0.406 163 R N -0.575 119.478 120.500 -0.745 0.000 2.193 163 R HA -0.021 4.319 4.340 -0.001 0.000 0.229 163 R C 1.129 177.220 176.300 -0.348 0.000 1.110 163 R CA 1.551 57.279 56.100 -0.620 0.000 0.988 163 R CB -0.455 29.185 30.300 -1.101 0.000 0.871 163 R HN 0.181 nan 8.270 nan 0.000 0.458 164 S N -0.099 115.367 115.700 -0.389 0.000 2.603 164 S HA 0.339 4.808 4.470 -0.001 0.000 0.232 164 S C 0.349 174.781 174.600 -0.279 0.000 1.016 164 S CA -0.145 57.898 58.200 -0.261 0.000 0.976 164 S CB 1.110 64.192 63.200 -0.196 0.000 0.921 164 S HN 0.501 nan 8.310 nan 0.000 0.516 165 A N 2.109 124.644 122.820 -0.474 0.000 2.483 165 A HA 0.457 4.777 4.320 -0.001 0.000 0.238 165 A C 0.217 177.653 177.584 -0.246 0.000 1.070 165 A CA 0.423 52.187 52.037 -0.456 0.000 0.770 165 A CB 0.256 18.724 19.000 -0.886 0.000 1.008 165 A HN 0.176 nan 8.150 nan 0.000 0.497 166 E N 1.191 121.306 120.200 -0.142 0.000 2.290 166 E HA 0.452 4.802 4.350 -0.001 0.000 0.274 166 E C -2.477 174.091 176.600 -0.053 0.000 0.889 166 E CA -1.307 55.041 56.400 -0.087 0.000 0.760 166 E CB 1.158 30.820 29.700 -0.062 0.000 1.206 166 E HN 0.611 nan 8.360 nan 0.000 0.419 167 P HA 0.060 nan 4.420 nan 0.000 0.269 167 P C -0.236 177.011 177.300 -0.087 0.000 1.217 167 P CA -0.213 62.852 63.100 -0.058 0.000 0.783 167 P CB 0.486 32.154 31.700 -0.054 0.000 0.898 168 S N 0.204 115.863 115.700 -0.069 0.000 2.573 168 S HA -0.002 4.468 4.470 -0.001 0.000 0.297 168 S C 1.023 175.540 174.600 -0.139 0.000 1.280 168 S CA -0.158 58.000 58.200 -0.070 0.000 1.061 168 S CB -0.030 63.198 63.200 0.047 0.000 0.812 168 S HN 0.342 nan 8.310 nan 0.000 0.500 169 V N 3.267 122.992 119.914 -0.315 0.000 3.647 169 V HA 0.434 4.554 4.120 -0.001 0.000 0.279 169 V C 0.156 176.085 176.094 -0.275 0.000 1.314 169 V CA -0.191 61.941 62.300 -0.279 0.000 1.125 169 V CB -1.281 30.308 31.823 -0.390 0.000 0.907 169 V HN 0.634 nan 8.190 nan 0.000 0.434 170 F N 1.375 121.361 119.950 0.060 0.000 2.377 170 F HA 0.701 5.227 4.527 -0.001 0.000 0.328 170 F C 0.331 176.173 175.800 0.069 0.000 1.094 170 F CA -0.612 57.452 58.000 0.107 0.000 1.093 170 F CB 1.710 40.762 39.000 0.088 0.000 1.214 170 F HN 0.049 nan 8.300 nan 0.000 0.518 171 V N 0.427 120.520 119.914 0.299 0.000 3.074 171 V HA 0.583 4.703 4.120 -0.001 0.000 0.314 171 V C 0.278 176.467 176.094 0.158 0.000 1.117 171 V CA -0.998 61.387 62.300 0.141 0.000 1.014 171 V CB 2.032 33.873 31.823 0.029 0.000 1.057 171 V HN 0.875 nan 8.190 nan 0.000 0.438 172 R N 0.368 120.923 120.500 0.092 0.000 2.189 172 R HA 0.237 4.577 4.340 -0.001 0.000 0.203 172 R C 0.722 177.080 176.300 0.097 0.000 1.012 172 R CA 1.203 57.358 56.100 0.091 0.000 1.015 172 R CB 0.271 30.607 30.300 0.060 0.000 0.938 172 R HN 1.035 nan 8.270 nan 0.000 0.472 173 T N -4.624 109.976 114.554 0.077 0.000 2.883 173 T HA 0.244 4.594 4.350 -0.001 0.000 0.296 173 T C 0.737 175.482 174.700 0.075 0.000 1.117 173 T CA -0.740 61.414 62.100 0.089 0.000 1.006 173 T CB 1.856 70.764 68.868 0.067 0.000 1.191 173 T HN -0.130 nan 8.240 nan 0.000 0.508 174 T N 1.270 115.903 114.554 0.132 0.000 2.684 174 T HA -0.058 4.292 4.350 -0.001 0.000 0.267 174 T C 2.401 177.121 174.700 0.034 0.000 1.036 174 T CA 1.758 63.955 62.100 0.162 0.000 1.148 174 T CB -0.891 68.114 68.868 0.229 0.000 0.863 174 T HN 0.854 nan 8.240 nan 0.000 0.436 175 A N 1.248 124.096 122.820 0.047 0.000 1.940 175 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 175 A C 2.219 179.779 177.584 -0.039 0.000 1.176 175 A CA 2.004 54.053 52.037 0.021 0.000 0.631 175 A CB -0.625 18.396 19.000 0.035 0.000 0.814 175 A HN 0.620 nan 8.150 nan 0.000 0.446 176 E N -0.754 119.409 120.200 -0.062 0.000 2.072 176 E HA -0.102 4.247 4.350 -0.001 0.000 0.191 176 E C 2.124 178.603 176.600 -0.202 0.000 0.985 176 E CA 0.908 57.248 56.400 -0.100 0.000 0.801 176 E CB -0.376 29.283 29.700 -0.069 0.000 0.750 176 E HN 0.536 nan 8.360 nan 0.000 0.452 177 G N 0.524 109.093 108.800 -0.384 0.000 2.421 177 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.216 177 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.216 177 G C 1.652 176.307 174.900 -0.409 0.000 1.171 177 G CA 0.995 45.621 45.100 -0.791 0.000 0.775 177 G HN 0.218 nan 8.290 nan 0.000 0.543 178 V N 1.651 121.425 119.914 -0.232 0.000 2.295 178 V HA -0.134 3.986 4.120 -0.001 0.000 0.246 178 V C 3.344 179.443 176.094 0.009 0.000 1.049 178 V CA 2.036 64.335 62.300 -0.001 0.000 1.024 178 V CB -0.959 30.899 31.823 0.059 0.000 0.648 178 V HN 0.474 nan 8.190 nan 0.000 0.447 179 A N -0.023 122.780 122.820 -0.029 0.000 1.933 179 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 179 A C 2.399 179.967 177.584 -0.027 0.000 1.175 179 A CA 2.140 54.165 52.037 -0.021 0.000 0.628 179 A CB -0.580 18.400 19.000 -0.034 0.000 0.814 179 A HN 0.503 nan 8.150 nan 0.000 0.444 180 R N -0.502 119.957 120.500 -0.069 0.000 2.096 180 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 180 R C 1.876 178.216 176.300 0.067 0.000 1.127 180 R CA 1.627 57.658 56.100 -0.114 0.000 0.968 180 R CB -0.364 29.701 30.300 -0.391 0.000 0.861 180 R HN 0.301 nan 8.270 nan 0.000 0.440 181 V N 0.881 120.919 119.914 0.207 0.000 2.343 181 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 181 V C 2.297 178.473 176.094 0.136 0.000 1.051 181 V CA 1.936 64.390 62.300 0.256 0.000 1.036 181 V CB -0.477 31.481 31.823 0.226 0.000 0.654 181 V HN 0.370 nan 8.190 nan 0.000 0.451 182 R N 0.606 121.158 120.500 0.086 0.000 2.148 182 R HA -0.119 4.220 4.340 -0.001 0.000 0.227 182 R C 2.180 178.504 176.300 0.040 0.000 1.103 182 R CA 1.383 57.516 56.100 0.056 0.000 0.983 182 R CB -0.171 30.152 30.300 0.039 0.000 0.874 182 R HN 0.671 nan 8.270 nan 0.000 0.451 183 K N -0.963 119.455 120.400 0.030 0.000 2.367 183 K HA 0.192 4.512 4.320 -0.001 0.000 0.194 183 K C 0.892 177.505 176.600 0.022 0.000 1.027 183 K CA 0.446 56.742 56.287 0.015 0.000 1.075 183 K CB 0.651 33.147 32.500 -0.008 0.000 0.845 183 K HN -0.183 nan 8.250 nan 0.000 0.529 184 S N 1.626 117.354 115.700 0.047 0.000 2.634 184 S HA 0.136 4.606 4.470 -0.001 0.000 0.221 184 S C -0.452 174.189 174.600 0.068 0.000 0.952 184 S CA -0.288 57.950 58.200 0.063 0.000 0.930 184 S CB -0.181 63.090 63.200 0.119 0.000 0.780 184 S HN 0.331 nan 8.310 nan 0.000 0.498 185 K N 0.610 121.043 120.400 0.055 0.000 3.012 185 K HA -0.238 4.082 4.320 -0.001 0.000 0.259 185 K C 0.863 177.496 176.600 0.055 0.000 0.989 185 K CA 0.319 56.635 56.287 0.047 0.000 0.728 185 K CB -2.166 30.355 32.500 0.035 0.000 1.260 185 K HN 0.629 nan 8.250 nan 0.000 0.480 186 G N -0.161 108.683 108.800 0.072 0.000 2.159 186 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.256 186 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.256 186 G C 0.593 175.542 174.900 0.081 0.000 0.977 186 G CA 0.534 45.676 45.100 0.070 0.000 0.652 186 G HN 0.238 nan 8.290 nan 0.000 0.531 187 K N -0.841 119.622 120.400 0.105 0.000 2.404 187 K HA 0.279 4.598 4.320 -0.001 0.000 0.194 187 K C -0.050 176.669 176.600 0.200 0.000 1.023 187 K CA -0.098 56.260 56.287 0.118 0.000 1.094 187 K CB 0.292 32.850 32.500 0.096 0.000 0.841 187 K HN 0.587 nan 8.250 nan 0.000 0.523 188 Y N 0.169 120.510 120.300 0.067 0.000 2.421 188 Y HA 0.495 5.045 4.550 -0.000 0.000 0.339 188 Y C -1.463 174.510 175.900 0.121 0.000 0.996 188 Y CA -1.414 56.741 58.100 0.092 0.000 1.046 188 Y CB 1.571 40.068 38.460 0.062 0.000 1.226 188 Y HN -0.036 nan 8.280 nan 0.000 0.445 189 A N 5.140 127.667 122.820 -0.488 0.000 2.350 189 A HA 0.615 4.935 4.320 -0.001 0.000 0.324 189 A C -2.377 174.921 177.584 -0.476 0.000 1.118 189 A CA -0.567 51.294 52.037 -0.293 0.000 0.783 189 A CB 0.748 19.671 19.000 -0.128 0.000 1.236 189 A HN 0.688 nan 8.150 nan 0.000 0.457 190 Y N 2.483 122.626 120.300 -0.262 0.000 2.335 190 Y HA 0.596 5.146 4.550 -0.000 0.000 0.338 190 Y C -0.926 174.976 175.900 0.004 0.000 0.977 190 Y CA -1.340 56.703 58.100 -0.095 0.000 1.114 190 Y CB 1.166 39.692 38.460 0.110 0.000 1.182 190 Y HN 0.557 nan 8.280 nan 0.000 0.463 191 L N 8.419 129.461 121.223 -0.301 0.000 2.265 191 L HA 0.562 4.901 4.340 -0.001 0.000 0.288 191 L C -0.444 176.088 176.870 -0.562 0.000 1.058 191 L CA -0.517 54.161 54.840 -0.269 0.000 0.809 191 L CB 0.566 42.626 42.059 0.000 0.000 1.179 191 L HN 0.714 nan 8.230 nan 0.000 0.429 192 L N -0.088 120.885 121.223 -0.417 0.000 2.654 192 L HA 0.591 4.930 4.340 -0.001 0.000 0.257 192 L C -0.786 175.998 176.870 -0.142 0.000 1.093 192 L CA -1.119 53.515 54.840 -0.343 0.000 0.903 192 L CB 1.824 43.616 42.059 -0.446 0.000 1.520 192 L HN 0.356 nan 8.230 nan 0.000 0.402 193 E N 0.784 120.945 120.200 -0.065 0.000 2.414 193 E HA 0.033 4.383 4.350 -0.001 0.000 0.263 193 E C 0.903 177.503 176.600 -0.001 0.000 1.000 193 E CA 0.556 56.933 56.400 -0.039 0.000 0.914 193 E CB 1.162 30.879 29.700 0.029 0.000 0.948 193 E HN 0.736 nan 8.360 nan 0.000 0.444 194 S N 1.771 117.446 115.700 -0.043 0.000 2.400 194 S HA -0.247 4.222 4.470 -0.001 0.000 0.232 194 S C 1.972 176.618 174.600 0.076 0.000 1.025 194 S CA 1.763 59.957 58.200 -0.009 0.000 0.993 194 S CB -0.714 62.445 63.200 -0.068 0.000 0.808 194 S HN 0.726 nan 8.310 nan 0.000 0.478 195 T N 0.060 114.672 114.554 0.097 0.000 2.708 195 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 195 T C 1.740 176.731 174.700 0.485 0.000 1.037 195 T CA 1.524 63.782 62.100 0.264 0.000 1.146 195 T CB -0.607 68.470 68.868 0.347 0.000 0.865 195 T HN 0.336 nan 8.240 nan 0.000 0.435 196 M N 2.301 122.124 119.600 0.371 0.000 2.132 196 M HA 0.059 4.538 4.480 -0.001 0.000 0.263 196 M C 2.002 178.499 176.300 0.328 0.000 1.065 196 M CA 1.346 56.865 55.300 0.366 0.000 1.122 196 M CB -1.111 31.661 32.600 0.287 0.000 1.365 196 M HN 0.198 nan 8.290 nan 0.000 0.411 197 N N 0.469 119.311 118.700 0.236 0.000 2.069 197 N HA -0.183 4.556 4.740 -0.001 0.000 0.191 197 N C 1.548 177.182 175.510 0.206 0.000 1.031 197 N CA 1.977 55.137 53.050 0.183 0.000 0.852 197 N CB -0.222 38.330 38.487 0.109 0.000 1.018 197 N HN 0.584 nan 8.380 nan 0.000 0.423 198 E N -1.210 119.146 120.200 0.261 0.000 2.077 198 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 198 E C 1.708 178.514 176.600 0.343 0.000 0.989 198 E CA 1.025 57.606 56.400 0.303 0.000 0.800 198 E CB -0.247 29.642 29.700 0.314 0.000 0.746 198 E HN 0.465 nan 8.360 nan 0.000 0.452 199 Y N 1.387 121.849 120.300 0.271 0.000 2.133 199 Y HA -0.202 4.347 4.550 -0.001 0.000 0.287 199 Y C 1.994 177.868 175.900 -0.044 0.000 1.134 199 Y CA 1.220 59.282 58.100 -0.063 0.000 1.133 199 Y CB -0.122 38.179 38.460 -0.265 0.000 0.987 199 Y HN -0.043 nan 8.280 nan 0.000 0.502 200 I N 0.989 121.512 120.570 -0.077 0.000 2.361 200 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 200 I C 2.338 178.392 176.117 -0.104 0.000 1.133 200 I CA 1.688 62.901 61.300 -0.145 0.000 1.413 200 I CB -1.405 36.628 38.000 0.054 0.000 1.073 200 I HN 0.447 nan 8.210 nan 0.000 0.424 201 E N 0.578 120.770 120.200 -0.013 0.000 2.338 201 E HA -0.196 4.153 4.350 -0.001 0.000 0.197 201 E C 1.218 177.811 176.600 -0.011 0.000 1.007 201 E CA 0.738 57.152 56.400 0.023 0.000 0.849 201 E CB 0.278 30.033 29.700 0.092 0.000 0.774 201 E HN 0.407 nan 8.360 nan 0.000 0.506 202 Q N 0.412 120.153 119.800 -0.099 0.000 2.188 202 Q HA 0.161 4.500 4.340 -0.001 0.000 0.212 202 Q C -0.478 175.408 176.000 -0.190 0.000 0.846 202 Q CA 0.073 55.810 55.803 -0.110 0.000 0.989 202 Q CB 0.843 29.500 28.738 -0.136 0.000 1.114 202 Q HN 0.032 nan 8.270 nan 0.000 0.488 203 R N 0.674 121.042 120.500 -0.220 0.000 2.670 203 R HA 0.394 4.734 4.340 -0.001 0.000 0.289 203 R C 0.150 176.386 176.300 -0.108 0.000 0.965 203 R CA -0.877 55.094 56.100 -0.215 0.000 0.899 203 R CB 1.358 31.449 30.300 -0.349 0.000 1.173 203 R HN -0.138 nan 8.270 nan 0.000 0.456 204 K N 2.630 122.987 120.400 -0.072 0.000 2.440 204 K HA 0.051 4.370 4.320 -0.001 0.000 0.270 204 K C -1.446 175.134 176.600 -0.033 0.000 0.980 204 K CA -1.034 55.231 56.287 -0.036 0.000 0.953 204 K CB 0.338 32.825 32.500 -0.023 0.000 0.925 204 K HN 0.372 nan 8.250 nan 0.000 0.497 205 P HA 0.053 nan 4.420 nan 0.000 0.256 205 P C -0.666 176.632 177.300 -0.002 0.000 1.335 205 P CA -0.059 63.038 63.100 -0.005 0.000 0.808 205 P CB -0.374 31.328 31.700 0.003 0.000 1.305 206 c N 1.306 119.899 118.600 -0.010 0.000 4.028 206 c HA -0.122 4.447 4.570 -0.001 0.000 0.300 206 c C 1.010 175.108 174.090 0.012 0.000 1.399 206 c CA 1.068 57.396 56.329 -0.001 0.000 2.051 206 c CB -3.052 39.460 42.510 0.003 0.000 1.318 206 c HN 0.533 nan 8.230 nan 0.000 0.696 207 D N -0.841 119.569 120.400 0.017 0.000 2.479 207 D HA 0.194 4.834 4.640 -0.001 0.000 0.218 207 D C 0.515 176.837 176.300 0.037 0.000 1.177 207 D CA 0.647 54.663 54.000 0.026 0.000 0.830 207 D CB 0.012 40.828 40.800 0.026 0.000 1.014 207 D HN 0.679 nan 8.370 nan 0.000 0.503 208 T N -2.694 111.884 114.554 0.040 0.000 2.942 208 T HA 0.704 5.053 4.350 -0.001 0.000 0.289 208 T C -0.264 174.469 174.700 0.055 0.000 1.044 208 T CA -0.961 61.172 62.100 0.055 0.000 1.023 208 T CB 2.421 71.331 68.868 0.070 0.000 1.123 208 T HN 0.102 nan 8.240 nan 0.000 0.512 209 M N 1.372 121.008 119.600 0.060 0.000 2.421 209 M HA 0.472 4.951 4.480 -0.001 0.000 0.287 209 M C -1.638 174.698 176.300 0.059 0.000 1.183 209 M CA -0.743 54.592 55.300 0.058 0.000 0.916 209 M CB 2.347 34.975 32.600 0.046 0.000 1.701 209 M HN 0.884 nan 8.290 nan 0.000 0.470 210 K N 4.117 124.555 120.400 0.064 0.000 2.227 210 K HA 0.631 4.951 4.320 -0.001 0.000 0.280 210 K C -1.321 175.301 176.600 0.037 0.000 1.041 210 K CA -0.587 55.733 56.287 0.056 0.000 0.905 210 K CB 0.928 33.472 32.500 0.072 0.000 1.068 210 K HN 0.551 nan 8.250 nan 0.000 0.470 211 V N 0.631 120.559 119.914 0.022 0.000 2.914 211 V HA 0.888 5.007 4.120 -0.001 0.000 0.314 211 V C 0.174 176.272 176.094 0.005 0.000 1.084 211 V CA -0.069 62.239 62.300 0.012 0.000 0.963 211 V CB 0.848 32.674 31.823 0.006 0.000 1.025 211 V HN 1.076 nan 8.190 nan 0.000 0.432 212 G N 1.411 110.214 108.800 0.005 0.000 2.846 212 G HA2 0.326 4.286 3.960 -0.001 0.000 0.660 212 G HA3 0.326 4.286 3.960 -0.001 0.000 0.660 212 G C 0.223 175.124 174.900 0.002 0.000 1.464 212 G CA -0.122 44.982 45.100 0.005 0.000 0.891 212 G HN 2.132 nan 8.290 nan 0.000 0.552 213 G N -0.058 108.745 108.800 0.004 0.000 2.537 213 G HA2 0.506 4.465 3.960 -0.001 0.000 0.273 213 G HA3 0.506 4.465 3.960 -0.001 0.000 0.273 213 G C 0.284 175.173 174.900 -0.018 0.000 1.189 213 G CA -0.137 44.958 45.100 -0.008 0.000 0.881 213 G HN 0.871 nan 8.290 nan 0.000 0.535 214 N N -0.333 118.337 118.700 -0.050 0.000 2.416 214 N HA 0.033 4.773 4.740 -0.001 0.000 0.246 214 N C 1.447 176.897 175.510 -0.099 0.000 1.260 214 N CA -0.272 52.720 53.050 -0.097 0.000 0.897 214 N CB 1.401 39.807 38.487 -0.135 0.000 1.110 214 N HN 0.322 nan 8.380 nan 0.000 0.439 215 L N -0.318 120.786 121.223 -0.197 0.000 2.375 215 L HA 0.039 4.379 4.340 -0.001 0.000 0.215 215 L C 0.474 177.116 176.870 -0.380 0.000 1.108 215 L CA 0.662 55.358 54.840 -0.239 0.000 0.830 215 L CB -0.271 41.492 42.059 -0.493 0.000 0.959 215 L HN 0.624 nan 8.230 nan 0.000 0.457 216 D N -2.044 118.070 120.400 -0.477 0.000 2.752 216 D HA 0.322 4.961 4.640 -0.001 0.000 0.313 216 D C -0.954 175.170 176.300 -0.293 0.000 1.225 216 D CA -0.519 53.227 54.000 -0.425 0.000 0.976 216 D CB 1.673 42.020 40.800 -0.754 0.000 1.443 216 D HN -0.274 nan 8.370 nan 0.000 0.515 217 S N -0.977 114.582 115.700 -0.234 0.000 2.614 217 S HA 0.687 5.157 4.470 -0.001 0.000 0.288 217 S C -0.649 173.824 174.600 -0.211 0.000 1.137 217 S CA -0.953 57.124 58.200 -0.205 0.000 0.992 217 S CB 1.612 64.722 63.200 -0.150 0.000 1.026 217 S HN 0.647 nan 8.310 nan 0.000 0.486 218 K N 0.597 120.848 120.400 -0.248 0.000 2.428 218 K HA 0.886 5.205 4.320 -0.001 0.000 0.279 218 K C -0.602 175.799 176.600 -0.331 0.000 1.041 218 K CA -1.352 54.779 56.287 -0.260 0.000 0.887 218 K CB 1.210 33.559 32.500 -0.252 0.000 1.535 218 K HN 0.664 nan 8.250 nan 0.000 0.417 219 G N -0.162 108.425 108.800 -0.353 0.000 2.692 219 G HA2 0.544 4.503 3.960 -0.001 0.000 0.291 219 G HA3 0.544 4.503 3.960 -0.001 0.000 0.291 219 G C -1.996 172.657 174.900 -0.413 0.000 1.423 219 G CA -0.626 44.205 45.100 -0.448 0.000 0.843 219 G HN 0.297 nan 8.290 nan 0.000 0.486 220 Y N -0.259 119.722 120.300 -0.532 0.000 2.334 220 Y HA 0.717 5.266 4.550 -0.001 0.000 0.328 220 Y C 0.904 176.410 175.900 -0.655 0.000 1.130 220 Y CA -0.934 56.793 58.100 -0.622 0.000 1.163 220 Y CB 2.002 39.947 38.460 -0.858 0.000 1.207 220 Y HN 0.736 nan 8.280 nan 0.000 0.471 221 G N 1.932 110.717 108.800 -0.026 0.000 2.605 221 G HA2 0.656 4.615 3.960 -0.001 0.000 0.296 221 G HA3 0.656 4.615 3.960 -0.001 0.000 0.296 221 G C -1.397 173.883 174.900 0.633 0.000 1.304 221 G CA -0.969 44.306 45.100 0.293 0.000 0.941 221 G HN 0.538 nan 8.290 nan 0.000 0.475 222 I N 1.074 121.974 120.570 0.551 0.000 2.395 222 I HA 0.478 4.647 4.170 -0.001 0.000 0.289 222 I C 0.672 176.897 176.117 0.179 0.000 1.023 222 I CA -0.407 61.090 61.300 0.328 0.000 1.350 222 I CB 1.641 39.756 38.000 0.192 0.000 1.409 222 I HN 0.522 nan 8.210 nan 0.000 0.507 223 A N 4.708 127.517 122.820 -0.018 0.000 2.337 223 A HA 0.853 5.172 4.320 -0.001 0.000 0.329 223 A C -0.222 177.222 177.584 -0.233 0.000 1.146 223 A CA -0.415 51.432 52.037 -0.316 0.000 0.800 223 A CB 1.245 19.863 19.000 -0.637 0.000 1.220 223 A HN 0.723 nan 8.150 nan 0.000 0.472 224 T N -0.224 114.175 114.554 -0.259 0.000 2.903 224 T HA 0.728 5.077 4.350 -0.001 0.000 0.299 224 T C -3.184 171.380 174.700 -0.225 0.000 1.093 224 T CA -2.066 59.915 62.100 -0.197 0.000 1.002 224 T CB 1.504 70.291 68.868 -0.135 0.000 1.127 224 T HN 0.300 nan 8.240 nan 0.000 0.488 225 P HA 0.168 nan 4.420 nan 0.000 0.267 225 P C -0.308 176.892 177.300 -0.165 0.000 1.200 225 P CA -0.376 62.607 63.100 -0.194 0.000 0.772 225 P CB 0.370 31.977 31.700 -0.156 0.000 0.855 226 K N 1.852 122.152 120.400 -0.167 0.000 2.451 226 K HA 0.229 4.548 4.320 -0.001 0.000 0.280 226 K C 1.263 177.807 176.600 -0.092 0.000 1.020 226 K CA 1.105 57.317 56.287 -0.125 0.000 1.008 226 K CB -0.355 32.074 32.500 -0.119 0.000 0.917 226 K HN 0.851 nan 8.250 nan 0.000 0.478 227 G N 1.650 110.407 108.800 -0.072 0.000 2.175 227 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.244 227 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.244 227 G C 0.207 175.074 174.900 -0.055 0.000 0.982 227 G CA 0.316 45.383 45.100 -0.055 0.000 0.641 227 G HN 0.600 nan 8.290 nan 0.000 0.527 228 S N 0.582 116.240 115.700 -0.070 0.000 2.549 228 S HA 0.477 4.947 4.470 -0.001 0.000 0.283 228 S C 1.964 176.533 174.600 -0.052 0.000 1.320 228 S CA 0.906 59.063 58.200 -0.071 0.000 1.058 228 S CB 0.886 64.031 63.200 -0.093 0.000 0.882 228 S HN 1.389 nan 8.310 nan 0.000 0.498 229 S N 5.286 120.959 115.700 -0.046 0.000 2.423 229 S HA -0.036 4.433 4.470 -0.001 0.000 0.231 229 S C 1.754 176.341 174.600 -0.020 0.000 1.014 229 S CA 0.619 58.803 58.200 -0.028 0.000 0.965 229 S CB -0.567 62.619 63.200 -0.023 0.000 0.785 229 S HN 0.743 nan 8.310 nan 0.000 0.495 230 L N 1.569 122.768 121.223 -0.040 0.000 2.275 230 L HA 0.041 4.381 4.340 -0.001 0.000 0.215 230 L C 2.862 179.731 176.870 -0.001 0.000 1.119 230 L CA 0.734 55.559 54.840 -0.024 0.000 0.790 230 L CB -1.252 40.751 42.059 -0.094 0.000 0.919 230 L HN 0.513 nan 8.230 nan 0.000 0.443 231 G N 0.630 109.419 108.800 -0.019 0.000 2.529 231 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.219 231 G HA3 -0.412 3.548 3.960 -0.001 0.000 0.219 231 G C 1.325 176.235 174.900 0.017 0.000 1.177 231 G CA 1.451 46.546 45.100 -0.008 0.000 0.773 231 G HN 0.390 nan 8.290 nan 0.000 0.573 232 N N 0.899 119.609 118.700 0.016 0.000 2.043 232 N HA -0.022 4.717 4.740 -0.001 0.000 0.193 232 N C 2.451 177.982 175.510 0.036 0.000 1.037 232 N CA 1.995 55.059 53.050 0.024 0.000 0.851 232 N CB -0.443 38.054 38.487 0.018 0.000 1.027 232 N HN 0.277 nan 8.380 nan 0.000 0.422 233 A N -0.163 122.685 122.820 0.047 0.000 1.933 233 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 233 A C 2.407 180.035 177.584 0.073 0.000 1.175 233 A CA 1.560 53.635 52.037 0.064 0.000 0.628 233 A CB -0.881 18.173 19.000 0.090 0.000 0.814 233 A HN 0.210 nan 8.150 nan 0.000 0.444 234 V N 0.751 120.714 119.914 0.081 0.000 2.358 234 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 234 V C 2.447 178.582 176.094 0.070 0.000 1.047 234 V CA 2.303 64.654 62.300 0.086 0.000 1.035 234 V CB -1.030 30.842 31.823 0.083 0.000 0.658 234 V HN 0.769 nan 8.190 nan 0.000 0.452 235 N N 0.283 119.020 118.700 0.062 0.000 2.120 235 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 235 N C 1.663 177.199 175.510 0.043 0.000 1.024 235 N CA 1.534 54.621 53.050 0.061 0.000 0.852 235 N CB -0.276 38.242 38.487 0.053 0.000 1.003 235 N HN 0.447 nan 8.380 nan 0.000 0.424 236 L N -0.424 120.818 121.223 0.031 0.000 2.141 236 L HA -0.043 4.297 4.340 -0.001 0.000 0.209 236 L C 2.384 179.246 176.870 -0.013 0.000 1.094 236 L CA 1.086 55.932 54.840 0.011 0.000 0.763 236 L CB -0.640 41.426 42.059 0.011 0.000 0.908 236 L HN 0.241 nan 8.230 nan 0.000 0.437 237 A N -0.180 122.637 122.820 -0.004 0.000 1.898 237 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 237 A C 2.326 179.885 177.584 -0.042 0.000 1.181 237 A CA 1.496 53.505 52.037 -0.047 0.000 0.620 237 A CB -0.692 18.316 19.000 0.014 0.000 0.819 237 A HN 0.184 nan 8.150 nan 0.000 0.442 238 V N 0.243 120.169 119.914 0.020 0.000 2.343 238 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 238 V C 2.556 178.673 176.094 0.039 0.000 1.051 238 V CA 1.909 64.244 62.300 0.059 0.000 1.036 238 V CB -0.769 31.129 31.823 0.124 0.000 0.654 238 V HN 0.558 nan 8.190 nan 0.000 0.451 239 L N -0.245 120.989 121.223 0.019 0.000 2.027 239 L HA -0.197 4.143 4.340 -0.001 0.000 0.206 239 L C 2.589 179.446 176.870 -0.021 0.000 1.074 239 L CA 2.002 56.846 54.840 0.006 0.000 0.745 239 L CB -0.644 41.417 42.059 0.003 0.000 0.898 239 L HN 0.300 nan 8.230 nan 0.000 0.433 240 K N 0.703 121.067 120.400 -0.060 0.000 2.063 240 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 240 K C 2.139 178.678 176.600 -0.102 0.000 1.048 240 K CA 1.294 57.518 56.287 -0.105 0.000 0.928 240 K CB -0.088 32.292 32.500 -0.200 0.000 0.713 240 K HN 0.203 nan 8.250 nan 0.000 0.442 241 L N 0.869 122.035 121.223 -0.096 0.000 2.131 241 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 241 L C 2.502 179.373 176.870 0.002 0.000 1.092 241 L CA 1.336 56.146 54.840 -0.049 0.000 0.759 241 L CB -0.560 41.485 42.059 -0.023 0.000 0.903 241 L HN 0.451 nan 8.230 nan 0.000 0.435 242 N N 0.150 118.860 118.700 0.017 0.000 2.171 242 N HA -0.188 4.551 4.740 -0.001 0.000 0.184 242 N C 1.650 177.169 175.510 0.015 0.000 1.021 242 N CA 0.982 54.052 53.050 0.034 0.000 0.854 242 N CB 0.165 38.676 38.487 0.040 0.000 0.994 242 N HN 0.387 nan 8.380 nan 0.000 0.426 243 E N 0.294 120.493 120.200 -0.001 0.000 2.204 243 E HA -0.156 4.194 4.350 -0.001 0.000 0.195 243 E C 1.604 178.202 176.600 -0.004 0.000 0.990 243 E CA 0.790 57.187 56.400 -0.005 0.000 0.821 243 E CB 0.079 29.771 29.700 -0.013 0.000 0.750 243 E HN 0.496 nan 8.360 nan 0.000 0.477 244 Q N -0.849 118.946 119.800 -0.008 0.000 2.451 244 Q HA 0.040 4.380 4.340 -0.001 0.000 0.206 244 Q C 1.116 177.125 176.000 0.014 0.000 0.947 244 Q CA 0.473 56.276 55.803 -0.000 0.000 0.937 244 Q CB 0.708 29.442 28.738 -0.007 0.000 1.025 244 Q HN 0.407 nan 8.270 nan 0.000 0.511 245 G N 0.715 109.527 108.800 0.020 0.000 2.179 245 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 245 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 245 G C 0.718 175.646 174.900 0.046 0.000 0.977 245 G CA 0.357 45.476 45.100 0.032 0.000 0.641 245 G HN 0.350 nan 8.290 nan 0.000 0.533 246 L N -0.238 121.011 121.223 0.043 0.000 2.201 246 L HA 0.087 4.426 4.340 -0.001 0.000 0.212 246 L C 2.944 179.858 176.870 0.073 0.000 1.105 246 L CA 1.065 55.935 54.840 0.050 0.000 0.775 246 L CB -0.445 41.635 42.059 0.036 0.000 0.913 246 L HN 0.341 nan 8.230 nan 0.000 0.440 247 L N -0.556 120.723 121.223 0.093 0.000 2.072 247 L HA -0.176 4.163 4.340 -0.001 0.000 0.205 247 L C 2.213 179.205 176.870 0.203 0.000 1.079 247 L CA 1.033 55.972 54.840 0.165 0.000 0.752 247 L CB -0.564 41.612 42.059 0.195 0.000 0.906 247 L HN 0.247 nan 8.230 nan 0.000 0.436 248 D N 0.207 120.689 120.400 0.136 0.000 2.144 248 D HA -0.197 4.443 4.640 -0.001 0.000 0.199 248 D C 2.073 178.464 176.300 0.151 0.000 0.984 248 D CA 1.085 55.158 54.000 0.123 0.000 0.834 248 D CB -0.021 40.822 40.800 0.072 0.000 0.955 248 D HN 0.219 nan 8.370 nan 0.000 0.465 249 K N 0.285 120.763 120.400 0.129 0.000 2.032 249 K HA -0.170 4.150 4.320 -0.001 0.000 0.209 249 K C 2.069 178.782 176.600 0.188 0.000 1.048 249 K CA 0.801 57.164 56.287 0.127 0.000 0.927 249 K CB -0.163 32.389 32.500 0.087 0.000 0.712 249 K HN -0.030 nan 8.250 nan 0.000 0.441 250 L N 1.617 122.971 121.223 0.218 0.000 2.046 250 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 250 L C 2.361 179.608 176.870 0.629 0.000 1.077 250 L CA 1.748 56.784 54.840 0.328 0.000 0.747 250 L CB -0.633 41.459 42.059 0.056 0.000 0.896 250 L HN 0.159 nan 8.230 nan 0.000 0.432 251 K N -0.196 120.546 120.400 0.571 0.000 2.026 251 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 251 K C 1.995 178.881 176.600 0.477 0.000 1.048 251 K CA 1.790 58.344 56.287 0.445 0.000 0.929 251 K CB -0.421 32.125 32.500 0.077 0.000 0.713 251 K HN 0.305 nan 8.250 nan 0.000 0.439 252 N N 0.481 119.404 118.700 0.372 0.000 2.166 252 N HA -0.197 4.542 4.740 -0.001 0.000 0.186 252 N C 1.622 177.352 175.510 0.367 0.000 1.019 252 N CA 1.635 54.931 53.050 0.409 0.000 0.856 252 N CB -0.080 38.554 38.487 0.245 0.000 0.993 252 N HN 0.317 nan 8.380 nan 0.000 0.426 253 K N -0.792 119.767 120.400 0.264 0.000 2.002 253 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 253 K C 1.496 178.088 176.600 -0.015 0.000 1.048 253 K CA 1.573 57.890 56.287 0.050 0.000 0.930 253 K CB -0.331 32.108 32.500 -0.101 0.000 0.714 253 K HN 0.298 nan 8.250 nan 0.000 0.438 254 W N -0.688 120.802 121.300 0.317 0.000 2.584 254 W HA 0.008 4.667 4.660 -0.001 0.000 0.264 254 W C 1.920 178.487 176.519 0.080 0.000 1.264 254 W CA -0.261 57.198 57.345 0.189 0.000 1.306 254 W CB 0.029 29.593 29.460 0.173 0.000 1.110 254 W HN 0.237 nan 8.180 nan 0.000 0.606 255 W N -2.266 119.117 121.300 0.138 0.000 2.644 255 W HA -0.027 4.633 4.660 -0.001 0.000 0.279 255 W C 1.396 177.670 176.519 -0.408 0.000 1.164 255 W CA 0.894 58.145 57.345 -0.157 0.000 1.457 255 W CB -0.625 28.599 29.460 -0.393 0.000 1.087 255 W HN -0.079 nan 8.180 nan 0.000 0.573 256 Y N -0.092 120.410 120.300 0.336 0.000 2.539 256 Y HA 0.016 4.565 4.550 -0.001 0.000 0.284 256 Y C 2.132 178.090 175.900 0.096 0.000 1.134 256 Y CA 0.404 58.613 58.100 0.182 0.000 1.251 256 Y CB -0.927 37.628 38.460 0.157 0.000 1.260 256 Y HN -0.253 nan 8.280 nan 0.000 0.528 257 D N 0.734 121.256 120.400 0.203 0.000 2.178 257 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 257 D C 1.075 177.384 176.300 0.014 0.000 0.980 257 D CA 1.373 55.419 54.000 0.077 0.000 0.842 257 D CB -0.090 40.716 40.800 0.009 0.000 0.948 257 D HN 0.334 nan 8.370 nan 0.000 0.472 258 K N 0.567 120.963 120.400 -0.007 0.000 2.410 258 K HA 0.197 4.516 4.320 -0.001 0.000 0.200 258 K C 0.926 177.528 176.600 0.004 0.000 1.023 258 K CA -0.344 55.925 56.287 -0.030 0.000 1.149 258 K CB 1.013 33.469 32.500 -0.074 0.000 0.859 258 K HN -0.039 nan 8.250 nan 0.000 0.514 259 G N 1.036 109.851 108.800 0.025 0.000 2.636 259 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.246 259 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.246 259 G C 0.089 174.990 174.900 0.001 0.000 1.216 259 G CA -0.279 44.823 45.100 0.003 0.000 0.854 259 G HN 0.259 nan 8.290 nan 0.000 0.572 260 E N -0.809 119.378 120.200 -0.022 0.000 2.526 260 E HA 0.145 4.495 4.350 -0.001 0.000 0.208 260 E C 0.124 176.723 176.600 -0.001 0.000 0.997 260 E CA -0.246 56.146 56.400 -0.014 0.000 0.961 260 E CB 0.552 30.232 29.700 -0.034 0.000 1.030 260 E HN 0.377 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.607 118.600 0.012 0.000 2.653 261 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 261 c CA 0.000 56.345 56.329 0.026 0.000 1.963 261 c CB 0.000 42.524 42.510 0.023 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568