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 3k55_1_P DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.279 176.300 -0.035 0.000 2.045 7 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 7 D CB 0.000 40.801 40.800 0.002 0.000 0.688 8 T N 0.463 115.010 114.554 -0.012 0.000 2.971 8 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 8 T C -0.819 173.901 174.700 0.034 0.000 1.022 8 T CA 0.631 62.727 62.100 -0.007 0.000 0.980 8 T CB -0.142 68.739 68.868 0.021 0.000 1.044 8 T HN 0.322 nan 8.240 nan 0.000 0.501 9 D N 1.790 122.218 120.400 0.047 0.000 2.264 9 D HA 0.444 5.084 4.640 -0.000 0.000 0.250 9 D C 0.049 176.369 176.300 0.034 0.000 1.113 9 D CA -0.477 53.589 54.000 0.111 0.000 0.871 9 D CB 0.792 41.658 40.800 0.110 0.000 1.167 9 D HN 0.317 nan 8.370 nan 0.000 0.447 10 L N 0.774 122.002 121.223 0.007 0.000 2.416 10 L HA 0.464 4.804 4.340 -0.000 0.000 0.263 10 L C 0.626 177.438 176.870 -0.097 0.000 1.065 10 L CA -1.202 53.559 54.840 -0.131 0.000 0.798 10 L CB 0.792 42.656 42.059 -0.324 0.000 1.267 10 L HN 0.272 nan 8.230 nan 0.000 0.467 11 K N 1.867 122.218 120.400 -0.082 0.000 2.484 11 K HA 0.465 4.785 4.320 -0.000 0.000 0.226 11 K C -1.248 175.307 176.600 -0.075 0.000 1.031 11 K CA -0.457 55.802 56.287 -0.047 0.000 1.026 11 K CB 0.856 33.363 32.500 0.012 0.000 1.412 11 K HN 0.237 nan 8.250 nan 0.000 0.492 12 L N 1.054 122.189 121.223 -0.146 0.000 2.468 12 L HA 0.420 4.760 4.340 -0.000 0.000 0.254 12 L C 0.020 176.824 176.870 -0.111 0.000 1.171 12 L CA -0.707 54.033 54.840 -0.166 0.000 0.809 12 L CB 0.828 42.741 42.059 -0.243 0.000 1.155 12 L HN 0.144 nan 8.230 nan 0.000 0.473 13 V N 0.160 119.989 119.914 -0.141 0.000 2.567 13 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 13 V C -0.410 175.585 176.094 -0.165 0.000 1.047 13 V CA -0.498 61.733 62.300 -0.116 0.000 0.880 13 V CB 1.750 33.534 31.823 -0.066 0.000 1.009 13 V HN 0.788 nan 8.190 nan 0.000 0.429 14 S N 3.985 119.618 115.700 -0.112 0.000 2.654 14 S HA 0.709 5.179 4.470 -0.000 0.000 0.283 14 S C -0.731 173.868 174.600 -0.003 0.000 1.180 14 S CA -0.233 57.913 58.200 -0.090 0.000 1.021 14 S CB 0.922 64.101 63.200 -0.036 0.000 1.018 14 S HN 0.957 nan 8.310 nan 0.000 0.532 15 H N 2.665 121.664 119.070 -0.118 0.000 3.267 15 H HA 0.150 4.706 4.556 -0.000 0.000 0.319 15 H C -1.176 174.164 175.328 0.019 0.000 1.191 15 H CA -0.709 55.313 56.048 -0.043 0.000 1.562 15 H CB 0.352 30.129 29.762 0.024 0.000 2.076 15 H HN 0.686 nan 8.280 nan 0.000 0.429 16 N N 3.909 122.637 118.700 0.046 0.000 2.434 16 N HA -0.038 4.702 4.740 -0.000 0.000 0.268 16 N C 0.917 176.267 175.510 -0.268 0.000 1.256 16 N CA 0.518 53.494 53.050 -0.123 0.000 0.914 16 N CB 1.165 39.586 38.487 -0.110 0.000 1.088 16 N HN 0.486 nan 8.380 nan 0.000 0.478 17 V N 2.749 122.503 119.914 -0.268 0.000 3.483 17 V HA 0.209 4.329 4.120 -0.000 0.000 0.301 17 V C 0.477 176.524 176.094 -0.079 0.000 1.389 17 V CA -0.451 61.674 62.300 -0.292 0.000 1.101 17 V CB -1.733 29.944 31.823 -0.243 0.000 0.971 17 V HN 0.687 nan 8.190 nan 0.000 0.434 18 Y N 1.660 121.834 120.300 -0.210 0.000 3.108 18 Y HA -0.271 4.279 4.550 -0.000 0.000 0.208 18 Y C 0.382 176.183 175.900 -0.165 0.000 1.245 18 Y CA 0.581 58.583 58.100 -0.164 0.000 1.171 18 Y CB -1.255 37.133 38.460 -0.121 0.000 1.331 18 Y HN 0.513 nan 8.280 nan 0.000 0.534 19 M N 3.041 122.470 119.600 -0.286 0.000 3.028 19 M HA 0.268 4.748 4.480 -0.000 0.000 0.296 19 M C -0.047 176.130 176.300 -0.206 0.000 1.314 19 M CA -0.233 54.901 55.300 -0.277 0.000 1.383 19 M CB 0.033 32.498 32.600 -0.225 0.000 1.128 19 M HN 0.169 nan 8.290 nan 0.000 0.544 20 L N 0.774 121.775 121.223 -0.369 0.000 2.473 20 L HA 0.108 4.448 4.340 -0.000 0.000 0.268 20 L C 1.269 178.123 176.870 -0.028 0.000 1.215 20 L CA -0.063 54.648 54.840 -0.215 0.000 0.823 20 L CB 0.579 42.213 42.059 -0.707 0.000 1.099 20 L HN 0.551 nan 8.230 nan 0.000 0.483 21 S N 0.256 116.013 115.700 0.095 0.000 2.737 21 S HA -0.073 4.397 4.470 -0.000 0.000 0.315 21 S C 1.432 176.121 174.600 0.148 0.000 1.236 21 S CA 0.000 58.271 58.200 0.118 0.000 1.093 21 S CB 0.227 63.495 63.200 0.114 0.000 0.832 21 S HN 0.802 nan 8.310 nan 0.000 0.507 22 T N 2.852 117.450 114.554 0.072 0.000 2.977 22 T HA -0.082 4.268 4.350 -0.000 0.000 0.271 22 T C 1.593 176.368 174.700 0.125 0.000 1.105 22 T CA 1.276 63.436 62.100 0.099 0.000 1.116 22 T CB -0.325 68.575 68.868 0.055 0.000 0.878 22 T HN 0.453 nan 8.240 nan 0.000 0.509 23 V N 0.818 120.789 119.914 0.094 0.000 2.379 23 V HA 0.024 4.144 4.120 -0.000 0.000 0.245 23 V C 2.408 178.507 176.094 0.008 0.000 1.044 23 V CA 1.192 63.526 62.300 0.056 0.000 1.036 23 V CB -0.508 31.337 31.823 0.037 0.000 0.664 23 V HN 0.382 nan 8.190 nan 0.000 0.453 24 L N -1.781 119.427 121.223 -0.025 0.000 2.375 24 L HA 0.137 4.477 4.340 -0.000 0.000 0.215 24 L C 0.143 176.732 176.870 -0.469 0.000 1.108 24 L CA 1.093 55.770 54.840 -0.273 0.000 0.830 24 L CB -0.307 41.513 42.059 -0.398 0.000 0.959 24 L HN 0.323 nan 8.230 nan 0.000 0.457 25 Y N -1.261 119.103 120.300 0.106 0.000 2.681 25 Y HA 0.346 4.896 4.550 -0.000 0.000 0.347 25 Y C -1.978 174.094 175.900 0.286 0.000 1.029 25 Y CA -1.707 56.529 58.100 0.227 0.000 1.279 25 Y CB 0.885 39.420 38.460 0.126 0.000 1.096 25 Y HN -0.082 nan 8.280 nan 0.000 0.580 26 P HA 0.062 nan 4.420 nan 0.000 0.232 26 P C 0.115 177.524 177.300 0.183 0.000 1.170 26 P CA 0.683 63.910 63.100 0.212 0.000 0.824 26 P CB 0.635 32.409 31.700 0.123 0.000 0.896 27 N N -0.508 118.253 118.700 0.101 0.000 3.131 27 N HA 0.120 4.860 4.740 -0.000 0.000 0.312 27 N C -0.684 174.638 175.510 -0.314 0.000 1.433 27 N CA -0.068 52.926 53.050 -0.092 0.000 1.141 27 N CB -0.571 37.812 38.487 -0.172 0.000 1.431 27 N HN 0.218 nan 8.380 nan 0.000 0.523 28 W N -0.905 120.426 121.300 0.053 0.000 2.499 28 W HA 0.296 4.956 4.660 -0.000 0.000 0.362 28 W C 1.234 177.774 176.519 0.035 0.000 0.945 28 W CA -0.699 56.668 57.345 0.037 0.000 1.721 28 W CB 0.358 29.834 29.460 0.027 0.000 1.156 28 W HN 0.260 nan 8.180 nan 0.000 0.547 29 G N 1.574 110.495 108.800 0.203 0.000 2.341 29 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.292 29 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.292 29 G C 0.907 175.894 174.900 0.145 0.000 1.021 29 G CA 0.898 46.103 45.100 0.175 0.000 0.905 29 G HN 0.300 nan 8.290 nan 0.000 0.508 30 Q N -1.405 118.436 119.800 0.068 0.000 2.152 30 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 30 Q C 2.133 178.056 176.000 -0.128 0.000 0.985 30 Q CA 2.362 58.111 55.803 -0.091 0.000 0.863 30 Q CB -0.282 28.295 28.738 -0.268 0.000 0.904 30 Q HN 0.801 nan 8.270 nan 0.000 0.422 31 Y N 0.425 120.759 120.300 0.057 0.000 2.109 31 Y HA -0.151 4.399 4.550 -0.000 0.000 0.285 31 Y C 2.031 177.958 175.900 0.044 0.000 1.131 31 Y CA 1.214 59.337 58.100 0.038 0.000 1.121 31 Y CB -0.288 38.195 38.460 0.039 0.000 0.987 31 Y HN -0.013 nan 8.280 nan 0.000 0.495 32 K N -0.025 120.515 120.400 0.233 0.000 2.113 32 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 32 K C 2.161 178.838 176.600 0.128 0.000 1.047 32 K CA 1.704 58.086 56.287 0.158 0.000 0.928 32 K CB -0.245 32.340 32.500 0.142 0.000 0.716 32 K HN 0.283 nan 8.250 nan 0.000 0.446 33 R N 0.056 120.626 120.500 0.117 0.000 2.119 33 R HA 0.013 4.353 4.340 -0.000 0.000 0.222 33 R C 2.354 178.702 176.300 0.080 0.000 1.088 33 R CA 0.866 57.029 56.100 0.105 0.000 0.984 33 R CB -0.165 30.201 30.300 0.110 0.000 0.884 33 R HN 0.178 nan 8.270 nan 0.000 0.447 34 A N 1.367 124.215 122.820 0.047 0.000 1.972 34 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 34 A C 1.400 179.009 177.584 0.041 0.000 1.169 34 A CA 1.674 53.718 52.037 0.010 0.000 0.635 34 A CB -0.236 18.751 19.000 -0.021 0.000 0.810 34 A HN 0.145 nan 8.150 nan 0.000 0.446 35 D N -0.043 120.400 120.400 0.071 0.000 2.103 35 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 35 D C 1.942 178.287 176.300 0.074 0.000 0.978 35 D CA 0.798 54.839 54.000 0.068 0.000 0.829 35 D CB -0.381 40.465 40.800 0.076 0.000 0.981 35 D HN 0.407 nan 8.370 nan 0.000 0.464 36 L N 0.660 121.940 121.223 0.093 0.000 2.081 36 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 36 L C 2.445 179.381 176.870 0.110 0.000 1.080 36 L CA 0.779 55.684 54.840 0.108 0.000 0.754 36 L CB -0.245 41.889 42.059 0.125 0.000 0.893 36 L HN 0.079 nan 8.230 nan 0.000 0.433 37 I N -0.636 120.003 120.570 0.114 0.000 2.202 37 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 37 I C 2.597 178.732 176.117 0.030 0.000 1.091 37 I CA 1.382 62.753 61.300 0.118 0.000 1.368 37 I CB -0.943 37.156 38.000 0.166 0.000 1.058 37 I HN 0.291 nan 8.210 nan 0.000 0.410 38 G N 0.175 109.000 108.800 0.042 0.000 2.462 38 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 38 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 38 G C 1.541 176.452 174.900 0.019 0.000 1.121 38 G CA 0.542 45.662 45.100 0.034 0.000 0.758 38 G HN 0.467 nan 8.290 nan 0.000 0.559 39 Q N 0.228 120.044 119.800 0.027 0.000 2.391 39 Q HA 0.136 4.476 4.340 -0.000 0.000 0.211 39 Q C 1.821 177.832 176.000 0.018 0.000 0.908 39 Q CA 0.238 56.060 55.803 0.031 0.000 0.920 39 Q CB 0.304 29.077 28.738 0.058 0.000 1.056 39 Q HN 0.508 nan 8.270 nan 0.000 0.523 40 S N -0.315 115.380 115.700 -0.007 0.000 2.572 40 S HA 0.010 4.480 4.470 -0.000 0.000 0.262 40 S C 1.005 175.572 174.600 -0.055 0.000 1.375 40 S CA 0.078 58.269 58.200 -0.015 0.000 0.996 40 S CB 1.036 64.192 63.200 -0.073 0.000 0.892 40 S HN 0.100 nan 8.310 nan 0.000 0.562 41 S N 0.740 116.447 115.700 0.012 0.000 2.404 41 S HA 0.012 4.482 4.470 -0.000 0.000 0.223 41 S C 1.613 176.218 174.600 0.009 0.000 1.040 41 S CA 0.869 59.082 58.200 0.022 0.000 0.957 41 S CB -0.810 62.428 63.200 0.064 0.000 0.826 41 S HN 0.905 nan 8.310 nan 0.000 0.491 42 Y N 1.262 121.580 120.300 0.029 0.000 2.315 42 Y HA -0.011 4.539 4.550 0.000 0.000 0.288 42 Y C 1.914 177.834 175.900 0.032 0.000 1.154 42 Y CA 0.669 58.775 58.100 0.010 0.000 1.229 42 Y CB -0.474 37.966 38.460 -0.034 0.000 0.980 42 Y HN 0.195 nan 8.280 nan 0.000 0.540 43 I N 0.913 121.124 120.570 -0.598 0.000 2.928 43 I HA -0.008 4.162 4.170 -0.000 0.000 0.266 43 I C 0.553 176.683 176.117 0.022 0.000 1.234 43 I CA 0.183 61.270 61.300 -0.357 0.000 1.483 43 I CB -0.456 37.292 38.000 -0.421 0.000 1.097 43 I HN 0.096 nan 8.210 nan 0.000 0.455 44 K N 1.388 121.799 120.400 0.018 0.000 2.126 44 K HA 0.209 4.529 4.320 -0.000 0.000 0.257 44 K C 0.267 176.926 176.600 0.098 0.000 1.007 44 K CA -0.291 56.041 56.287 0.075 0.000 0.928 44 K CB 0.311 32.823 32.500 0.021 0.000 1.013 44 K HN 0.048 nan 8.250 nan 0.000 0.473 45 N N 1.146 119.887 118.700 0.069 0.000 2.776 45 N HA -0.166 4.574 4.740 -0.000 0.000 0.249 45 N C -1.027 174.549 175.510 0.111 0.000 1.111 45 N CA 0.689 53.773 53.050 0.057 0.000 0.711 45 N CB -1.384 37.128 38.487 0.041 0.000 1.065 45 N HN 0.651 nan 8.380 nan 0.000 0.556 46 N N 0.108 118.941 118.700 0.222 0.000 2.671 46 N HA 0.330 5.070 4.740 -0.000 0.000 0.303 46 N C 0.647 176.347 175.510 0.316 0.000 1.277 46 N CA -0.409 52.779 53.050 0.231 0.000 0.933 46 N CB 0.918 39.519 38.487 0.190 0.000 1.190 46 N HN -0.108 nan 8.380 nan 0.000 0.600 47 D N -0.329 120.209 120.400 0.229 0.000 2.463 47 D HA 0.178 4.818 4.640 -0.000 0.000 0.237 47 D C -0.090 176.356 176.300 0.243 0.000 1.013 47 D CA 0.849 55.004 54.000 0.259 0.000 0.910 47 D CB 1.033 41.880 40.800 0.078 0.000 1.080 47 D HN 0.089 nan 8.370 nan 0.000 0.498 48 V N 1.140 121.081 119.914 0.045 0.000 2.808 48 V HA 0.401 4.521 4.120 -0.000 0.000 0.308 48 V C -0.580 175.365 176.094 -0.249 0.000 1.099 48 V CA -0.844 61.407 62.300 -0.082 0.000 0.920 48 V CB 3.078 34.823 31.823 -0.130 0.000 1.014 48 V HN -0.264 nan 8.190 nan 0.000 0.425 49 V N 5.221 124.898 119.914 -0.395 0.000 2.540 49 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 49 V C -0.415 175.391 176.094 -0.481 0.000 1.035 49 V CA -0.450 61.535 62.300 -0.524 0.000 0.873 49 V CB 2.002 33.344 31.823 -0.801 0.000 0.992 49 V HN 0.688 nan 8.190 nan 0.000 0.428 50 I N 4.786 125.095 120.570 -0.434 0.000 2.354 50 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 50 I C -0.865 175.021 176.117 -0.385 0.000 0.989 50 I CA -0.204 60.928 61.300 -0.279 0.000 1.188 50 I CB 1.330 39.265 38.000 -0.108 0.000 1.342 50 I HN 0.397 nan 8.210 nan 0.000 0.457 51 F N 4.471 124.413 119.950 -0.014 0.000 2.470 51 F HA 0.497 5.023 4.527 -0.000 0.000 0.329 51 F C 0.446 176.197 175.800 -0.082 0.000 1.072 51 F CA -0.535 57.436 58.000 -0.049 0.000 0.989 51 F CB 1.212 40.170 39.000 -0.069 0.000 1.193 51 F HN 0.402 nan 8.300 nan 0.000 0.481 52 N N 0.086 118.818 118.700 0.054 0.000 2.509 52 N HA 0.218 4.958 4.740 -0.000 0.000 0.280 52 N C -0.820 174.487 175.510 -0.338 0.000 1.306 52 N CA -0.720 52.237 53.050 -0.156 0.000 0.782 52 N CB 1.684 40.016 38.487 -0.258 0.000 1.493 52 N HN 0.601 nan 8.380 nan 0.000 0.498 53 E N -0.258 119.592 120.200 -0.583 0.000 2.257 53 E HA -0.241 4.109 4.350 -0.000 0.000 0.224 53 E C -0.645 175.421 176.600 -0.890 0.000 1.286 53 E CA 0.325 56.125 56.400 -1.000 0.000 0.716 53 E CB -0.990 28.462 29.700 -0.412 0.000 1.159 53 E HN 0.526 nan 8.360 nan 0.000 0.367 54 A N 0.341 122.747 122.820 -0.689 0.000 3.168 54 A HA 0.367 4.687 4.320 -0.000 0.000 0.260 54 A C 0.574 177.981 177.584 -0.296 0.000 1.598 54 A CA -0.373 51.425 52.037 -0.398 0.000 1.285 54 A CB -0.353 18.499 19.000 -0.246 0.000 1.149 54 A HN 0.229 nan 8.150 nan 0.000 0.630 55 F N 0.097 120.008 119.950 -0.066 0.000 2.147 55 F HA 0.033 4.560 4.527 0.000 0.000 0.291 55 F C 1.186 176.959 175.800 -0.046 0.000 1.093 55 F CA 0.419 58.395 58.000 -0.040 0.000 1.263 55 F CB -0.522 38.448 39.000 -0.049 0.000 1.036 55 F HN 0.476 nan 8.300 nan 0.000 0.481 56 D N 0.626 121.084 120.400 0.096 0.000 2.450 56 D HA -0.021 4.619 4.640 -0.000 0.000 0.247 56 D C 1.102 177.406 176.300 0.006 0.000 1.162 56 D CA 0.153 54.168 54.000 0.025 0.000 0.879 56 D CB 0.453 41.210 40.800 -0.072 0.000 1.163 56 D HN -0.052 nan 8.370 nan 0.000 0.472 57 N N 3.186 121.910 118.700 0.040 0.000 2.069 57 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 57 N C 1.818 177.356 175.510 0.047 0.000 1.031 57 N CA 1.328 54.406 53.050 0.046 0.000 0.852 57 N CB -0.749 37.773 38.487 0.059 0.000 1.018 57 N HN 0.594 nan 8.380 nan 0.000 0.423 58 G N 0.780 109.630 108.800 0.085 0.000 2.524 58 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 58 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 58 G C 1.666 176.659 174.900 0.155 0.000 1.239 58 G CA 1.680 46.899 45.100 0.198 0.000 0.798 58 G HN 0.477 nan 8.290 nan 0.000 0.557 59 A N 0.231 122.987 122.820 -0.107 0.000 1.978 59 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 59 A C 2.658 180.168 177.584 -0.123 0.000 1.170 59 A CA 2.291 54.202 52.037 -0.209 0.000 0.636 59 A CB -0.754 17.956 19.000 -0.484 0.000 0.810 59 A HN 0.336 nan 8.150 nan 0.000 0.448 60 S N -0.476 115.156 115.700 -0.113 0.000 2.368 60 S HA -0.232 4.238 4.470 -0.000 0.000 0.226 60 S C 1.809 176.351 174.600 -0.096 0.000 1.044 60 S CA 1.931 60.060 58.200 -0.118 0.000 1.062 60 S CB -0.430 62.733 63.200 -0.062 0.000 0.931 60 S HN 0.712 nan 8.310 nan 0.000 0.440 61 D N 0.351 120.732 120.400 -0.031 0.000 2.084 61 D HA -0.065 4.575 4.640 -0.000 0.000 0.196 61 D C 2.014 178.307 176.300 -0.012 0.000 0.985 61 D CA 1.073 55.065 54.000 -0.014 0.000 0.826 61 D CB -0.182 40.630 40.800 0.020 0.000 0.978 61 D HN 0.080 nan 8.370 nan 0.000 0.456 62 K N 0.173 120.591 120.400 0.030 0.000 2.077 62 K HA -0.182 4.138 4.320 -0.000 0.000 0.213 62 K C 1.939 178.531 176.600 -0.013 0.000 1.051 62 K CA 1.045 57.359 56.287 0.045 0.000 0.929 62 K CB -0.808 31.775 32.500 0.139 0.000 0.715 62 K HN 0.167 nan 8.250 nan 0.000 0.451 63 L N 0.491 121.665 121.223 -0.081 0.000 1.973 63 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 63 L C 2.041 178.821 176.870 -0.151 0.000 1.073 63 L CA 1.685 56.426 54.840 -0.165 0.000 0.746 63 L CB -0.836 41.015 42.059 -0.348 0.000 0.891 63 L HN 0.299 nan 8.230 nan 0.000 0.433 64 L N -0.720 120.399 121.223 -0.172 0.000 2.137 64 L HA -0.285 4.055 4.340 -0.000 0.000 0.213 64 L C 2.713 179.574 176.870 -0.015 0.000 1.085 64 L CA 1.575 56.366 54.840 -0.082 0.000 0.760 64 L CB -0.787 41.232 42.059 -0.066 0.000 0.893 64 L HN 0.470 nan 8.230 nan 0.000 0.434 65 S N 0.042 115.729 115.700 -0.021 0.000 2.345 65 S HA -0.148 4.322 4.470 -0.000 0.000 0.220 65 S C 1.762 176.370 174.600 0.014 0.000 1.031 65 S CA 1.470 59.668 58.200 -0.002 0.000 0.996 65 S CB -0.149 63.048 63.200 -0.003 0.000 0.882 65 S HN 0.456 nan 8.310 nan 0.000 0.445 66 N N 1.474 120.183 118.700 0.014 0.000 2.091 66 N HA -0.119 4.621 4.740 -0.000 0.000 0.193 66 N C 1.537 177.083 175.510 0.060 0.000 1.021 66 N CA 1.751 54.819 53.050 0.030 0.000 0.862 66 N CB -0.824 37.679 38.487 0.027 0.000 1.018 66 N HN 0.556 nan 8.380 nan 0.000 0.429 67 V N -1.919 118.053 119.914 0.097 0.000 3.577 67 V HA 0.246 4.366 4.120 -0.000 0.000 0.294 67 V C 1.702 177.921 176.094 0.208 0.000 1.317 67 V CA 0.278 62.698 62.300 0.199 0.000 1.169 67 V CB -0.404 31.591 31.823 0.286 0.000 1.011 67 V HN 0.054 nan 8.190 nan 0.000 0.426 68 K N 0.814 121.276 120.400 0.103 0.000 2.155 68 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 68 K C 2.126 178.744 176.600 0.030 0.000 1.052 68 K CA 1.056 57.383 56.287 0.067 0.000 0.948 68 K CB -0.018 32.491 32.500 0.015 0.000 0.728 68 K HN 0.478 nan 8.250 nan 0.000 0.448 69 K N 0.544 120.951 120.400 0.011 0.000 2.009 69 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 69 K C 2.090 178.645 176.600 -0.075 0.000 1.049 69 K CA 1.927 58.195 56.287 -0.032 0.000 0.929 69 K CB -0.092 32.390 32.500 -0.030 0.000 0.714 69 K HN 0.320 nan 8.250 nan 0.000 0.440 70 E N -0.380 119.750 120.200 -0.117 0.000 2.170 70 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 70 E C -0.225 176.077 176.600 -0.496 0.000 0.981 70 E CA 0.442 56.634 56.400 -0.346 0.000 0.830 70 E CB 0.325 29.735 29.700 -0.484 0.000 0.775 70 E HN 0.244 nan 8.360 nan 0.000 0.470 71 Y N -0.236 120.090 120.300 0.044 0.000 2.915 71 Y HA 0.310 4.860 4.550 0.000 0.000 0.350 71 Y C -2.114 173.835 175.900 0.082 0.000 1.061 71 Y CA -2.499 55.652 58.100 0.085 0.000 1.179 71 Y CB 1.192 39.706 38.460 0.091 0.000 1.180 71 Y HN 0.109 nan 8.280 nan 0.000 0.605 72 P HA -0.162 nan 4.420 nan 0.000 0.217 72 P C -0.458 176.775 177.300 -0.112 0.000 1.150 72 P CA 1.482 64.543 63.100 -0.065 0.000 0.832 72 P CB 0.104 31.643 31.700 -0.268 0.000 0.787 73 Y N 0.369 120.701 120.300 0.052 0.000 2.452 73 Y HA 0.276 4.826 4.550 -0.000 0.000 0.348 73 Y C 1.102 177.025 175.900 0.039 0.000 0.985 73 Y CA -0.292 57.829 58.100 0.035 0.000 1.214 73 Y CB 0.008 38.491 38.460 0.039 0.000 1.136 73 Y HN -0.001 nan 8.280 nan 0.000 0.523 74 Q N 1.155 121.012 119.800 0.095 0.000 2.496 74 Q HA 0.595 4.935 4.340 -0.000 0.000 0.286 74 Q C -0.492 175.486 176.000 -0.037 0.000 1.103 74 Q CA -1.245 54.587 55.803 0.050 0.000 0.813 74 Q CB 2.419 31.174 28.738 0.028 0.000 1.444 74 Q HN 0.675 nan 8.270 nan 0.000 0.443 75 T N -2.520 111.991 114.554 -0.072 0.000 2.949 75 T HA 0.674 5.024 4.350 -0.000 0.000 0.287 75 T C -2.506 171.995 174.700 -0.332 0.000 1.034 75 T CA -2.030 59.904 62.100 -0.277 0.000 1.018 75 T CB 1.259 70.022 68.868 -0.176 0.000 1.135 75 T HN 0.192 nan 8.240 nan 0.000 0.532 76 P HA 0.320 nan 4.420 nan 0.000 0.275 76 P C -0.694 176.638 177.300 0.054 0.000 1.270 76 P CA -0.701 62.187 63.100 -0.354 0.000 0.791 76 P CB 0.215 31.564 31.700 -0.585 0.000 1.089 77 V N 1.500 121.525 119.914 0.185 0.000 2.488 77 V HA 0.044 4.164 4.120 -0.000 0.000 0.277 77 V C 0.610 176.962 176.094 0.429 0.000 1.046 77 V CA -0.555 61.904 62.300 0.265 0.000 0.986 77 V CB 0.370 32.281 31.823 0.147 0.000 0.989 77 V HN 0.393 nan 8.190 nan 0.000 0.475 78 L N 6.073 127.533 121.223 0.395 0.000 2.653 78 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 78 L C 1.283 178.235 176.870 0.138 0.000 1.243 78 L CA 1.742 56.691 54.840 0.182 0.000 0.906 78 L CB -0.278 41.799 42.059 0.029 0.000 1.154 78 L HN 1.039 nan 8.230 nan 0.000 0.498 79 G N 3.381 112.225 108.800 0.072 0.000 2.166 79 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.260 79 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.260 79 G C 1.217 176.246 174.900 0.216 0.000 0.986 79 G CA 0.881 46.069 45.100 0.147 0.000 0.683 79 G HN 0.904 nan 8.290 nan 0.000 0.527 80 R N 0.417 121.089 120.500 0.287 0.000 2.057 80 R HA 0.315 4.655 4.340 -0.000 0.000 0.224 80 R C 1.612 178.083 176.300 0.286 0.000 1.136 80 R CA 1.783 58.026 56.100 0.238 0.000 0.968 80 R CB 0.003 30.427 30.300 0.206 0.000 0.863 80 R HN 0.864 nan 8.270 nan 0.000 0.433 81 S N -1.980 113.935 115.700 0.359 0.000 2.671 81 S HA 0.164 4.634 4.470 -0.000 0.000 0.277 81 S C -0.172 174.580 174.600 0.254 0.000 1.165 81 S CA -0.972 57.415 58.200 0.312 0.000 0.822 81 S CB 1.757 65.073 63.200 0.193 0.000 1.150 81 S HN 0.256 nan 8.310 nan 0.000 0.479 82 Q N 0.641 120.474 119.800 0.055 0.000 2.360 82 Q HA 0.236 4.576 4.340 -0.000 0.000 0.202 82 Q C -0.120 175.965 176.000 0.143 0.000 0.915 82 Q CA 0.093 55.861 55.803 -0.058 0.000 0.943 82 Q CB 0.226 28.802 28.738 -0.271 0.000 1.064 82 Q HN 0.661 nan 8.270 nan 0.000 0.511 83 S N -0.212 115.574 115.700 0.144 0.000 2.562 83 S HA 0.515 4.985 4.470 -0.000 0.000 0.275 83 S C 1.039 175.626 174.600 -0.022 0.000 1.281 83 S CA -0.032 58.207 58.200 0.065 0.000 1.045 83 S CB 1.463 64.681 63.200 0.030 0.000 0.962 83 S HN 0.489 nan 8.310 nan 0.000 0.503 84 G N 0.722 109.477 108.800 -0.075 0.000 2.176 84 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.253 84 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.253 84 G C -0.376 174.336 174.900 -0.313 0.000 0.979 84 G CA -0.361 44.604 45.100 -0.226 0.000 0.641 84 G HN 0.646 nan 8.290 nan 0.000 0.530 85 W N 0.717 122.014 121.300 -0.005 0.000 2.433 85 W HA 0.638 5.298 4.660 0.000 0.000 0.315 85 W C 0.711 177.236 176.519 0.011 0.000 1.087 85 W CA -0.760 56.586 57.345 0.001 0.000 1.205 85 W CB 1.167 30.607 29.460 -0.033 0.000 1.288 85 W HN -0.083 nan 8.180 nan 0.000 0.504 86 D N 1.331 121.914 120.400 0.305 0.000 2.264 86 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 86 D C 0.219 176.626 176.300 0.178 0.000 0.966 86 D CA 1.450 55.572 54.000 0.204 0.000 0.864 86 D CB 0.353 41.275 40.800 0.203 0.000 0.933 86 D HN 0.235 nan 8.370 nan 0.000 0.499 87 K N -1.304 119.214 120.400 0.197 0.000 2.572 87 K HA 0.254 4.574 4.320 -0.000 0.000 0.263 87 K C -1.684 174.911 176.600 -0.008 0.000 0.932 87 K CA -0.412 55.934 56.287 0.098 0.000 0.838 87 K CB 1.917 34.492 32.500 0.124 0.000 1.366 87 K HN -0.291 nan 8.250 nan 0.000 0.425 88 T N 3.035 117.529 114.554 -0.099 0.000 3.009 88 T HA 0.230 4.580 4.350 -0.000 0.000 0.346 88 T C -1.048 173.515 174.700 -0.228 0.000 1.092 88 T CA -0.801 61.145 62.100 -0.257 0.000 1.080 88 T CB 0.560 69.209 68.868 -0.366 0.000 1.037 88 T HN 0.578 nan 8.240 nan 0.000 0.487 89 E N 1.843 121.885 120.200 -0.262 0.000 2.299 89 E HA 0.810 5.160 4.350 -0.000 0.000 0.260 89 E C 0.422 176.686 176.600 -0.560 0.000 0.944 89 E CA -1.311 54.928 56.400 -0.269 0.000 0.815 89 E CB 1.734 31.376 29.700 -0.097 0.000 1.252 89 E HN 0.687 nan 8.360 nan 0.000 0.418 90 G N 0.370 108.863 108.800 -0.510 0.000 2.660 90 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 90 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 90 G C -0.302 174.458 174.900 -0.234 0.000 1.345 90 G CA -0.204 44.562 45.100 -0.557 0.000 0.877 90 G HN 0.469 nan 8.290 nan 0.000 0.549 91 S N 0.504 116.119 115.700 -0.142 0.000 3.811 91 S HA 0.294 4.764 4.470 -0.000 0.000 0.205 91 S C 0.211 174.783 174.600 -0.047 0.000 1.445 91 S CA 0.091 58.258 58.200 -0.055 0.000 1.097 91 S CB -0.409 62.781 63.200 -0.017 0.000 1.350 91 S HN 0.744 nan 8.310 nan 0.000 0.471 92 Y N 2.394 122.594 120.300 -0.167 0.000 2.620 92 Y HA 0.215 4.765 4.550 -0.000 0.000 0.330 92 Y C 0.430 176.277 175.900 -0.089 0.000 1.186 92 Y CA 0.370 58.381 58.100 -0.147 0.000 1.467 92 Y CB 0.333 38.688 38.460 -0.176 0.000 1.262 92 Y HN 0.274 nan 8.280 nan 0.000 0.550 93 S N 3.401 118.701 115.700 -0.668 0.000 2.513 93 S HA 0.390 4.860 4.470 -0.000 0.000 0.299 93 S C 0.259 174.459 174.600 -0.667 0.000 1.087 93 S CA -0.539 57.385 58.200 -0.459 0.000 1.012 93 S CB 1.723 64.776 63.200 -0.246 0.000 1.044 93 S HN 0.819 nan 8.310 nan 0.000 0.485 94 S N 1.548 117.082 115.700 -0.276 0.000 2.458 94 S HA -0.001 4.469 4.470 -0.000 0.000 0.223 94 S C 1.643 176.177 174.600 -0.109 0.000 1.019 94 S CA 1.021 59.139 58.200 -0.136 0.000 0.937 94 S CB -0.027 63.201 63.200 0.047 0.000 0.788 94 S HN 0.936 nan 8.310 nan 0.000 0.511 95 T N 0.854 115.344 114.554 -0.106 0.000 3.235 95 T HA 0.284 4.633 4.350 -0.000 0.000 0.251 95 T C 0.388 175.033 174.700 -0.093 0.000 1.060 95 T CA -0.356 61.699 62.100 -0.076 0.000 0.949 95 T CB -0.777 68.058 68.868 -0.055 0.000 1.020 95 T HN 0.130 nan 8.240 nan 0.000 0.564 96 V N -1.764 118.074 119.914 -0.126 0.000 2.837 96 V HA 0.892 5.012 4.120 -0.000 0.000 0.310 96 V C 1.713 177.744 176.094 -0.106 0.000 1.059 96 V CA -0.684 61.544 62.300 -0.121 0.000 1.004 96 V CB 0.552 32.289 31.823 -0.143 0.000 1.045 96 V HN 0.194 nan 8.190 nan 0.000 0.465 97 A N 1.274 124.029 122.820 -0.108 0.000 1.845 97 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 97 A C 1.180 178.707 177.584 -0.095 0.000 1.195 97 A CA 1.885 53.860 52.037 -0.103 0.000 0.616 97 A CB -0.448 18.474 19.000 -0.131 0.000 0.832 97 A HN 1.002 nan 8.150 nan 0.000 0.443 98 E N -0.833 119.295 120.200 -0.120 0.000 2.339 98 E HA 0.452 4.802 4.350 -0.000 0.000 0.262 98 E C -0.963 175.615 176.600 -0.036 0.000 0.934 98 E CA -0.372 55.964 56.400 -0.106 0.000 0.802 98 E CB 1.293 30.824 29.700 -0.282 0.000 1.275 98 E HN 0.488 nan 8.360 nan 0.000 0.427 99 D N -0.474 119.979 120.400 0.088 0.000 2.469 99 D HA 0.309 4.949 4.640 -0.000 0.000 0.278 99 D C 1.018 177.481 176.300 0.271 0.000 1.231 99 D CA -0.305 53.786 54.000 0.152 0.000 1.075 99 D CB 0.098 41.014 40.800 0.192 0.000 1.121 99 D HN 0.455 nan 8.370 nan 0.000 0.571 100 G N -2.468 106.472 108.800 0.233 0.000 2.712 100 G HA2 0.287 4.247 3.960 -0.000 0.000 0.212 100 G HA3 0.287 4.247 3.960 -0.000 0.000 0.212 100 G C 1.216 176.308 174.900 0.320 0.000 1.142 100 G CA 0.018 45.273 45.100 0.258 0.000 0.789 100 G HN 1.085 nan 8.290 nan 0.000 0.535 101 G N -0.968 107.960 108.800 0.214 0.000 2.258 101 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.274 101 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.274 101 G C 0.031 174.867 174.900 -0.108 0.000 1.021 101 G CA 0.453 45.427 45.100 -0.210 0.000 0.798 101 G HN 0.784 nan 8.290 nan 0.000 0.507 102 V N -0.162 119.792 119.914 0.066 0.000 2.495 102 V HA 0.900 5.020 4.120 -0.000 0.000 0.298 102 V C 0.379 176.579 176.094 0.176 0.000 1.031 102 V CA -0.051 62.319 62.300 0.117 0.000 0.871 102 V CB 1.629 33.540 31.823 0.146 0.000 0.988 102 V HN 1.338 nan 8.190 nan 0.000 0.432 103 A N 5.389 128.330 122.820 0.202 0.000 2.587 103 A HA 0.939 5.258 4.320 -0.000 0.000 0.293 103 A C -1.343 176.372 177.584 0.218 0.000 1.087 103 A CA -0.545 51.630 52.037 0.230 0.000 0.692 103 A CB 1.605 20.720 19.000 0.192 0.000 1.291 103 A HN 0.699 nan 8.150 nan 0.000 0.407 104 I N 1.648 122.322 120.570 0.173 0.000 2.436 104 I HA 0.525 4.695 4.170 -0.000 0.000 0.289 104 I C -0.078 176.093 176.117 0.090 0.000 1.010 104 I CA -0.998 60.359 61.300 0.095 0.000 1.098 104 I CB 1.962 40.009 38.000 0.078 0.000 1.266 104 I HN 0.635 nan 8.210 nan 0.000 0.434 105 V N 2.371 122.315 119.914 0.050 0.000 3.093 105 V HA 0.896 5.016 4.120 -0.000 0.000 0.320 105 V C -0.306 175.830 176.094 0.071 0.000 1.093 105 V CA -0.408 61.944 62.300 0.085 0.000 1.016 105 V CB 1.904 33.799 31.823 0.119 0.000 1.096 105 V HN 0.782 nan 8.190 nan 0.000 0.452 106 S N 0.256 116.100 115.700 0.239 0.000 2.548 106 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 106 S C 0.129 174.983 174.600 0.423 0.000 1.150 106 S CA -0.149 58.230 58.200 0.298 0.000 0.907 106 S CB 1.991 65.289 63.200 0.163 0.000 1.108 106 S HN 1.088 nan 8.310 nan 0.000 0.459 107 K N 2.424 123.075 120.400 0.419 0.000 2.103 107 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 107 K C -0.278 176.289 176.600 -0.055 0.000 1.052 107 K CA 1.184 57.558 56.287 0.145 0.000 0.945 107 K CB -0.058 32.462 32.500 0.033 0.000 0.722 107 K HN 0.665 nan 8.250 nan 0.000 0.443 108 Y N 0.441 120.664 120.300 -0.129 0.000 2.488 108 Y HA 0.326 4.876 4.550 0.000 0.000 0.325 108 Y C -2.123 173.301 175.900 -0.793 0.000 1.204 108 Y CA -3.376 54.499 58.100 -0.374 0.000 1.229 108 Y CB 0.732 39.061 38.460 -0.218 0.000 1.274 108 Y HN -0.062 nan 8.280 nan 0.000 0.493 109 P HA 0.040 nan 4.420 nan 0.000 0.265 109 P C -0.703 176.410 177.300 -0.311 0.000 1.193 109 P CA 0.435 62.930 63.100 -1.008 0.000 0.765 109 P CB 0.369 31.811 31.700 -0.430 0.000 0.823 110 I N 4.137 124.668 120.570 -0.066 0.000 2.291 110 I HA 0.123 4.293 4.170 -0.000 0.000 0.292 110 I C 1.454 177.593 176.117 0.037 0.000 1.064 110 I CA -0.069 61.238 61.300 0.011 0.000 1.269 110 I CB 0.539 38.586 38.000 0.077 0.000 1.418 110 I HN 0.312 nan 8.210 nan 0.000 0.485 111 K N 4.034 124.439 120.400 0.007 0.000 2.296 111 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 111 K C 0.479 177.128 176.600 0.082 0.000 1.048 111 K CA 0.788 57.099 56.287 0.041 0.000 0.966 111 K CB 0.348 32.863 32.500 0.025 0.000 0.754 111 K HN 0.553 nan 8.250 nan 0.000 0.466 112 E N 0.988 121.243 120.200 0.092 0.000 2.321 112 E HA 0.116 4.466 4.350 -0.000 0.000 0.281 112 E C -1.830 174.879 176.600 0.182 0.000 0.910 112 E CA -0.713 55.790 56.400 0.171 0.000 0.770 112 E CB 1.335 31.197 29.700 0.270 0.000 1.225 112 E HN -0.041 nan 8.360 nan 0.000 0.417 113 K N 4.905 125.455 120.400 0.249 0.000 2.426 113 K HA 0.598 4.918 4.320 -0.000 0.000 0.254 113 K C -0.798 176.120 176.600 0.531 0.000 0.936 113 K CA -0.749 55.748 56.287 0.349 0.000 0.801 113 K CB 1.547 34.193 32.500 0.242 0.000 1.139 113 K HN 0.348 nan 8.250 nan 0.000 0.424 114 I N 2.938 123.835 120.570 0.546 0.000 2.582 114 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 114 I C -0.506 175.557 176.117 -0.090 0.000 1.066 114 I CA -0.973 60.521 61.300 0.325 0.000 1.053 114 I CB 2.525 40.772 38.000 0.411 0.000 1.241 114 I HN 0.743 nan 8.210 nan 0.000 0.421 115 Q N 5.220 124.670 119.800 -0.583 0.000 2.248 115 Q HA 0.556 4.896 4.340 -0.000 0.000 0.263 115 Q C -1.170 174.398 176.000 -0.721 0.000 1.007 115 Q CA -0.738 54.496 55.803 -0.948 0.000 0.877 115 Q CB 2.855 30.598 28.738 -1.658 0.000 1.315 115 Q HN 0.574 nan 8.270 nan 0.000 0.454 116 H N 1.003 119.471 119.070 -1.003 0.000 3.096 116 H HA 0.331 4.887 4.556 -0.000 0.000 0.335 116 H C -1.879 172.935 175.328 -0.857 0.000 0.990 116 H CA -0.466 54.985 56.048 -0.996 0.000 1.393 116 H CB 1.781 30.506 29.762 -1.728 0.000 1.742 116 H HN 0.558 nan 8.280 nan 0.000 0.501 117 V N 6.655 126.255 119.914 -0.523 0.000 2.432 117 V HA 0.139 4.259 4.120 -0.000 0.000 0.275 117 V C 0.272 176.288 176.094 -0.129 0.000 1.043 117 V CA -0.499 61.608 62.300 -0.321 0.000 0.925 117 V CB 0.160 31.874 31.823 -0.182 0.000 0.985 117 V HN 0.461 nan 8.190 nan 0.000 0.466 118 F N 4.012 124.031 119.950 0.114 0.000 2.629 118 F HA 0.091 4.618 4.527 -0.000 0.000 0.369 118 F C 1.576 177.424 175.800 0.080 0.000 1.125 118 F CA 0.068 58.167 58.000 0.164 0.000 1.330 118 F CB 0.238 39.309 39.000 0.119 0.000 1.071 118 F HN 0.499 nan 8.300 nan 0.000 0.595 119 K N 0.686 121.269 120.400 0.307 0.000 2.167 119 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 119 K C 0.408 177.082 176.600 0.124 0.000 1.052 119 K CA 0.762 57.142 56.287 0.156 0.000 0.956 119 K CB -0.012 32.567 32.500 0.133 0.000 0.735 119 K HN 0.494 nan 8.250 nan 0.000 0.451 120 S N 0.378 116.157 115.700 0.131 0.000 2.554 120 S HA 0.568 5.038 4.470 -0.000 0.000 0.278 120 S C 0.037 174.684 174.600 0.079 0.000 1.242 120 S CA -0.862 57.381 58.200 0.072 0.000 1.051 120 S CB 1.921 65.129 63.200 0.014 0.000 0.986 120 S HN 0.335 nan 8.310 nan 0.000 0.502 121 G N 0.060 108.901 108.800 0.068 0.000 2.761 121 G HA2 0.464 4.424 3.960 -0.000 0.000 0.296 121 G HA3 0.464 4.424 3.960 -0.000 0.000 0.296 121 G C -1.052 173.894 174.900 0.077 0.000 1.416 121 G CA -0.506 44.635 45.100 0.069 0.000 1.105 121 G HN 0.855 nan 8.290 nan 0.000 0.565 122 c N 1.427 120.075 118.600 0.079 0.000 2.382 122 c HA 0.825 5.395 4.570 -0.000 0.000 0.363 122 c C 1.583 175.728 174.090 0.092 0.000 1.213 122 c CA 0.579 56.968 56.329 0.101 0.000 2.363 122 c CB 0.213 42.788 42.510 0.109 0.000 2.397 122 c HN 1.162 nan 8.230 nan 0.000 0.573 123 G N 2.203 111.061 108.800 0.097 0.000 2.460 123 G HA2 0.190 4.150 3.960 -0.000 0.000 0.230 123 G HA3 0.190 4.150 3.960 -0.000 0.000 0.230 123 G C 0.322 175.382 174.900 0.266 0.000 1.248 123 G CA 0.804 45.994 45.100 0.150 0.000 0.863 123 G HN 1.107 nan 8.290 nan 0.000 0.549 124 F N -0.557 119.386 119.950 -0.011 0.000 2.574 124 F HA -0.279 4.248 4.527 -0.000 0.000 0.630 124 F C 1.724 177.504 175.800 -0.032 0.000 0.496 124 F CA 2.215 60.206 58.000 -0.015 0.000 0.836 124 F CB -0.732 38.267 39.000 -0.002 0.000 1.679 124 F HN 0.551 nan 8.300 nan 0.000 0.260 125 D N -0.378 120.111 120.400 0.148 0.000 2.367 125 D HA 0.038 4.678 4.640 -0.000 0.000 0.207 125 D C 1.687 178.004 176.300 0.029 0.000 1.034 125 D CA 1.054 55.091 54.000 0.062 0.000 0.861 125 D CB -0.206 40.630 40.800 0.060 0.000 0.943 125 D HN 0.507 nan 8.370 nan 0.000 0.515 126 N N -0.004 118.715 118.700 0.032 0.000 2.325 126 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 126 N C 0.276 175.774 175.510 -0.021 0.000 1.088 126 N CA 0.196 53.259 53.050 0.021 0.000 0.879 126 N CB 0.038 38.549 38.487 0.039 0.000 0.983 126 N HN -0.146 nan 8.380 nan 0.000 0.471 127 D N 1.232 121.600 120.400 -0.053 0.000 2.977 127 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 127 D C -0.672 175.564 176.300 -0.106 0.000 1.206 127 D CA 0.019 53.962 54.000 -0.095 0.000 0.902 127 D CB -0.561 40.151 40.800 -0.147 0.000 1.131 127 D HN 0.399 nan 8.370 nan 0.000 0.447 128 S N -0.503 115.149 115.700 -0.080 0.000 2.595 128 S HA 0.303 4.773 4.470 -0.000 0.000 0.270 128 S C -0.455 174.112 174.600 -0.056 0.000 1.145 128 S CA -1.055 57.096 58.200 -0.081 0.000 0.825 128 S CB 0.735 63.883 63.200 -0.087 0.000 1.107 128 S HN -0.033 nan 8.310 nan 0.000 0.461 129 N N 1.218 119.884 118.700 -0.057 0.000 2.575 129 N HA 0.255 4.995 4.740 -0.000 0.000 0.275 129 N C -0.663 174.837 175.510 -0.016 0.000 1.202 129 N CA -0.144 52.862 53.050 -0.074 0.000 0.945 129 N CB 0.042 38.445 38.487 -0.140 0.000 1.247 129 N HN 0.492 nan 8.380 nan 0.000 0.510 130 K N -0.026 120.409 120.400 0.060 0.000 2.436 130 K HA 0.322 4.642 4.320 -0.000 0.000 0.275 130 K C 0.892 177.468 176.600 -0.041 0.000 0.999 130 K CA 0.179 56.539 56.287 0.122 0.000 0.980 130 K CB 0.622 33.247 32.500 0.209 0.000 0.919 130 K HN 0.333 nan 8.250 nan 0.000 0.484 131 G N 1.555 110.170 108.800 -0.310 0.000 2.435 131 G HA2 0.365 4.325 3.960 -0.000 0.000 0.228 131 G HA3 0.365 4.325 3.960 -0.000 0.000 0.228 131 G C -1.817 172.701 174.900 -0.636 0.000 1.198 131 G CA -0.768 43.561 45.100 -1.285 0.000 0.948 131 G HN 0.546 nan 8.290 nan 0.000 0.487 132 F N -0.914 118.677 119.950 -0.597 0.000 2.626 132 F HA 0.860 5.387 4.527 -0.000 0.000 0.311 132 F C -0.955 174.712 175.800 -0.222 0.000 1.088 132 F CA -1.493 56.345 58.000 -0.269 0.000 0.949 132 F CB 1.923 40.805 39.000 -0.197 0.000 1.322 132 F HN 0.406 nan 8.300 nan 0.000 0.461 133 V N 2.707 122.689 119.914 0.113 0.000 2.417 133 V HA 0.348 4.468 4.120 -0.000 0.000 0.291 133 V C -1.277 174.990 176.094 0.290 0.000 1.024 133 V CA -0.768 61.591 62.300 0.097 0.000 0.861 133 V CB 1.352 33.307 31.823 0.220 0.000 0.985 133 V HN 0.844 nan 8.190 nan 0.000 0.436 134 Y N 4.137 124.535 120.300 0.163 0.000 2.360 134 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 134 Y C 0.186 176.254 175.900 0.280 0.000 1.039 134 Y CA -0.407 57.848 58.100 0.258 0.000 1.109 134 Y CB 1.922 40.582 38.460 0.334 0.000 1.201 134 Y HN 0.736 nan 8.280 nan 0.000 0.458 135 T N 3.839 118.045 114.554 -0.579 0.000 2.881 135 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 135 T C -1.291 172.985 174.700 -0.706 0.000 1.000 135 T CA -1.158 60.645 62.100 -0.494 0.000 0.978 135 T CB 1.457 70.244 68.868 -0.136 0.000 0.997 135 T HN 0.762 nan 8.240 nan 0.000 0.443 136 K N 4.096 124.211 120.400 -0.476 0.000 2.253 136 K HA 0.571 4.891 4.320 -0.000 0.000 0.277 136 K C -0.965 175.503 176.600 -0.219 0.000 1.053 136 K CA -0.780 55.330 56.287 -0.294 0.000 0.892 136 K CB 0.482 32.997 32.500 0.025 0.000 1.102 136 K HN 0.686 nan 8.250 nan 0.000 0.469 137 I N 3.041 123.449 120.570 -0.269 0.000 2.530 137 I HA 0.211 4.381 4.170 -0.000 0.000 0.297 137 I C -0.395 175.616 176.117 -0.176 0.000 1.011 137 I CA -0.849 60.343 61.300 -0.179 0.000 1.107 137 I CB 2.068 39.977 38.000 -0.153 0.000 1.285 137 I HN 0.665 nan 8.210 nan 0.000 0.436 138 E N 6.581 126.706 120.200 -0.124 0.000 2.073 138 E HA 0.263 4.613 4.350 -0.000 0.000 0.269 138 E C -0.933 175.627 176.600 -0.066 0.000 0.917 138 E CA -0.706 55.639 56.400 -0.091 0.000 0.757 138 E CB 1.043 30.713 29.700 -0.050 0.000 1.111 138 E HN 0.443 nan 8.360 nan 0.000 0.410 139 K N 4.476 124.794 120.400 -0.137 0.000 2.358 139 K HA 0.262 4.582 4.320 -0.000 0.000 0.260 139 K C -0.660 175.892 176.600 -0.079 0.000 0.956 139 K CA -0.399 55.761 56.287 -0.210 0.000 0.834 139 K CB 0.530 32.616 32.500 -0.691 0.000 1.102 139 K HN 0.708 nan 8.250 nan 0.000 0.431 140 N N 3.508 122.234 118.700 0.043 0.000 2.725 140 N HA -0.267 4.473 4.740 -0.000 0.000 0.251 140 N C 0.518 176.036 175.510 0.013 0.000 1.031 140 N CA 0.473 53.547 53.050 0.039 0.000 0.720 140 N CB -0.881 37.620 38.487 0.023 0.000 0.930 140 N HN 1.100 nan 8.380 nan 0.000 0.543 141 G N -0.926 107.882 108.800 0.013 0.000 2.347 141 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.247 141 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.247 141 G C 0.166 175.067 174.900 0.001 0.000 1.037 141 G CA 0.950 46.056 45.100 0.010 0.000 0.622 141 G HN 0.454 nan 8.290 nan 0.000 0.521 142 K N 0.766 121.159 120.400 -0.011 0.000 2.098 142 K HA 0.437 4.757 4.320 -0.000 0.000 0.261 142 K C -0.078 176.502 176.600 -0.033 0.000 0.987 142 K CA -0.508 55.773 56.287 -0.010 0.000 0.916 142 K CB 0.752 33.248 32.500 -0.007 0.000 1.039 142 K HN 0.326 nan 8.250 nan 0.000 0.455 143 N N 0.529 119.220 118.700 -0.015 0.000 2.456 143 N HA 0.302 5.042 4.740 -0.000 0.000 0.288 143 N C -1.383 174.068 175.510 -0.098 0.000 1.059 143 N CA -0.472 52.532 53.050 -0.076 0.000 0.946 143 N CB 1.576 40.053 38.487 -0.017 0.000 1.150 143 N HN 0.089 nan 8.380 nan 0.000 0.479 144 V N 2.896 122.660 119.914 -0.250 0.000 3.102 144 V HA 0.438 4.558 4.120 -0.000 0.000 0.312 144 V C -1.424 174.442 176.094 -0.380 0.000 1.135 144 V CA -0.540 61.680 62.300 -0.134 0.000 1.022 144 V CB 2.086 33.905 31.823 -0.007 0.000 1.056 144 V HN 0.734 nan 8.190 nan 0.000 0.436 145 H N 3.256 122.397 119.070 0.118 0.000 2.689 145 H HA 0.595 5.151 4.556 0.000 0.000 0.346 145 H C -1.390 174.024 175.328 0.144 0.000 1.037 145 H CA -0.480 55.618 56.048 0.085 0.000 1.234 145 H CB 2.054 31.926 29.762 0.183 0.000 1.572 145 H HN 0.435 nan 8.280 nan 0.000 0.524 146 V N 5.318 125.298 119.914 0.111 0.000 2.487 146 V HA 0.336 4.456 4.120 -0.000 0.000 0.298 146 V C 0.167 176.341 176.094 0.134 0.000 1.028 146 V CA -0.561 61.816 62.300 0.128 0.000 0.860 146 V CB 2.041 33.868 31.823 0.007 0.000 0.991 146 V HN 0.597 nan 8.190 nan 0.000 0.427 147 I N 3.992 124.683 120.570 0.202 0.000 2.355 147 I HA 0.567 4.737 4.170 -0.000 0.000 0.288 147 I C 0.755 176.977 176.117 0.175 0.000 0.999 147 I CA -0.242 61.190 61.300 0.221 0.000 1.163 147 I CB 1.770 39.885 38.000 0.192 0.000 1.316 147 I HN 0.729 nan 8.210 nan 0.000 0.454 148 G N 3.273 112.183 108.800 0.183 0.000 2.367 148 G HA2 0.591 4.550 3.960 -0.000 0.000 0.314 148 G HA3 0.591 4.550 3.960 -0.000 0.000 0.314 148 G C -0.690 174.341 174.900 0.218 0.000 1.130 148 G CA -0.198 45.000 45.100 0.163 0.000 0.864 148 G HN 0.478 nan 8.290 nan 0.000 0.486 149 T N -0.915 113.776 114.554 0.228 0.000 2.853 149 T HA 0.517 4.867 4.350 -0.000 0.000 0.311 149 T C -1.684 173.226 174.700 0.349 0.000 1.307 149 T CA -0.733 61.550 62.100 0.305 0.000 1.019 149 T CB 1.652 70.741 68.868 0.368 0.000 1.264 149 T HN 0.690 nan 8.240 nan 0.000 0.497 150 H N 2.458 121.687 119.070 0.265 0.000 3.177 150 H HA 0.422 4.978 4.556 0.000 0.000 0.314 150 H C 0.199 175.718 175.328 0.319 0.000 1.059 150 H CA -0.596 55.593 56.048 0.235 0.000 1.515 150 H CB 0.979 30.841 29.762 0.167 0.000 1.672 150 H HN 0.913 nan 8.280 nan 0.000 0.514 151 T N 1.118 115.791 114.554 0.198 0.000 2.723 151 T HA 0.005 4.355 4.350 -0.000 0.000 0.291 151 T C 0.641 175.269 174.700 -0.120 0.000 0.997 151 T CA -0.793 61.331 62.100 0.039 0.000 0.958 151 T CB 1.025 69.865 68.868 -0.046 0.000 1.079 151 T HN 0.581 nan 8.240 nan 0.000 0.526 152 Q N 0.847 120.570 119.800 -0.128 0.000 2.269 152 Q HA 0.164 4.504 4.340 -0.000 0.000 0.300 152 Q C -0.384 175.570 176.000 -0.077 0.000 1.070 152 Q CA 0.476 56.223 55.803 -0.095 0.000 0.957 152 Q CB -0.195 28.489 28.738 -0.089 0.000 1.131 152 Q HN 0.694 nan 8.270 nan 0.000 0.377 153 S N 3.638 119.299 115.700 -0.065 0.000 2.617 153 S HA 0.150 4.620 4.470 -0.000 0.000 0.269 153 S C -0.617 173.962 174.600 -0.034 0.000 1.292 153 S CA -0.725 57.455 58.200 -0.034 0.000 1.010 153 S CB 0.586 63.787 63.200 0.001 0.000 0.944 153 S HN 0.667 nan 8.310 nan 0.000 0.536 154 E N 1.962 122.128 120.200 -0.057 0.000 2.220 154 E HA 0.103 4.453 4.350 -0.000 0.000 0.272 154 E C -0.829 175.738 176.600 -0.055 0.000 1.099 154 E CA 0.089 56.453 56.400 -0.059 0.000 0.907 154 E CB 0.327 29.973 29.700 -0.090 0.000 1.022 154 E HN 0.296 nan 8.360 nan 0.000 0.428 155 D N 1.224 121.603 120.400 -0.035 0.000 2.481 155 D HA 0.180 4.820 4.640 -0.000 0.000 0.244 155 D C 0.407 176.670 176.300 -0.062 0.000 1.057 155 D CA -0.592 53.379 54.000 -0.048 0.000 0.848 155 D CB 1.852 42.638 40.800 -0.024 0.000 1.388 155 D HN 0.135 nan 8.370 nan 0.000 0.475 156 S N 2.214 117.855 115.700 -0.097 0.000 2.356 156 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 156 S C 1.797 176.341 174.600 -0.093 0.000 1.032 156 S CA 0.694 58.842 58.200 -0.087 0.000 1.005 156 S CB 0.025 63.166 63.200 -0.099 0.000 0.867 156 S HN 0.478 nan 8.310 nan 0.000 0.449 157 R N 0.926 121.338 120.500 -0.147 0.000 2.113 157 R HA -0.051 4.289 4.340 -0.000 0.000 0.244 157 R C 1.123 177.399 176.300 -0.041 0.000 1.142 157 R CA 0.493 56.538 56.100 -0.092 0.000 0.953 157 R CB -1.810 28.448 30.300 -0.070 0.000 0.860 157 R HN 0.373 nan 8.270 nan 0.000 0.438 158 c N 1.693 120.278 118.600 -0.025 0.000 2.563 158 c HA 0.133 4.703 4.570 -0.000 0.000 0.411 158 c C 1.560 175.631 174.090 -0.031 0.000 1.386 158 c CA -0.773 55.550 56.329 -0.009 0.000 1.703 158 c CB -0.662 41.870 42.510 0.036 0.000 2.596 158 c HN 0.472 nan 8.230 nan 0.000 0.605 159 G N 3.074 111.813 108.800 -0.102 0.000 2.368 159 G HA2 0.385 4.345 3.960 -0.000 0.000 0.233 159 G HA3 0.385 4.345 3.960 -0.000 0.000 0.233 159 G C 0.373 175.274 174.900 0.002 0.000 1.267 159 G CA 0.124 45.160 45.100 -0.107 0.000 0.873 159 G HN 1.376 nan 8.290 nan 0.000 0.539 160 A N 1.481 124.306 122.820 0.007 0.000 2.526 160 A HA 0.512 4.832 4.320 -0.000 0.000 0.267 160 A C 1.703 179.324 177.584 0.061 0.000 1.095 160 A CA 1.192 53.245 52.037 0.027 0.000 0.775 160 A CB -0.561 18.447 19.000 0.015 0.000 1.036 160 A HN 2.614 nan 8.150 nan 0.000 0.510 161 G N 1.771 110.608 108.800 0.062 0.000 2.213 161 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 161 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 161 G C 0.811 175.755 174.900 0.074 0.000 0.992 161 G CA 0.870 46.004 45.100 0.057 0.000 0.632 161 G HN 0.904 nan 8.290 nan 0.000 0.511 162 H N 1.025 120.084 119.070 -0.018 0.000 2.423 162 H HA 0.108 4.664 4.556 -0.000 0.000 0.297 162 H C 2.332 177.642 175.328 -0.030 0.000 1.075 162 H CA 1.886 57.921 56.048 -0.021 0.000 1.342 162 H CB -0.010 29.744 29.762 -0.014 0.000 1.395 162 H HN 0.495 nan 8.280 nan 0.000 0.530 163 D N 0.006 120.446 120.400 0.066 0.000 2.269 163 D HA -0.257 4.383 4.640 -0.000 0.000 0.191 163 D C 2.222 178.495 176.300 -0.045 0.000 1.007 163 D CA 1.773 55.775 54.000 0.004 0.000 0.855 163 D CB -0.328 40.469 40.800 -0.006 0.000 0.979 163 D HN 0.280 nan 8.370 nan 0.000 0.452 164 R N 0.689 121.162 120.500 -0.046 0.000 2.073 164 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 164 R C 2.106 178.342 176.300 -0.106 0.000 1.134 164 R CA 1.449 57.509 56.100 -0.067 0.000 0.952 164 R CB 0.011 30.283 30.300 -0.046 0.000 0.850 164 R HN 0.104 nan 8.270 nan 0.000 0.433 165 K N 0.125 120.443 120.400 -0.136 0.000 2.063 165 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 165 K C 2.106 178.586 176.600 -0.201 0.000 1.048 165 K CA 1.787 57.962 56.287 -0.187 0.000 0.928 165 K CB -0.145 32.188 32.500 -0.278 0.000 0.713 165 K HN 0.282 nan 8.250 nan 0.000 0.442 166 I N 0.443 120.886 120.570 -0.211 0.000 2.286 166 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 166 I C 2.421 178.424 176.117 -0.190 0.000 1.104 166 I CA 0.958 62.153 61.300 -0.175 0.000 1.397 166 I CB -0.202 37.728 38.000 -0.117 0.000 1.072 166 I HN 0.153 nan 8.210 nan 0.000 0.417 167 R N 0.773 121.168 120.500 -0.174 0.000 2.103 167 R HA -0.215 4.125 4.340 -0.000 0.000 0.242 167 R C 2.405 178.580 176.300 -0.209 0.000 1.142 167 R CA 1.707 57.685 56.100 -0.202 0.000 0.960 167 R CB -0.482 29.736 30.300 -0.137 0.000 0.858 167 R HN 0.388 nan 8.270 nan 0.000 0.439 168 A N 1.307 124.028 122.820 -0.165 0.000 1.877 168 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 168 A C 1.938 179.434 177.584 -0.147 0.000 1.186 168 A CA 1.402 53.350 52.037 -0.148 0.000 0.620 168 A CB -0.387 18.540 19.000 -0.122 0.000 0.822 168 A HN 0.335 nan 8.150 nan 0.000 0.443 169 E N -0.358 119.756 120.200 -0.143 0.000 2.058 169 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 169 E C 2.292 178.813 176.600 -0.132 0.000 0.997 169 E CA 1.551 57.885 56.400 -0.110 0.000 0.801 169 E CB -0.272 29.374 29.700 -0.089 0.000 0.746 169 E HN 0.742 nan 8.360 nan 0.000 0.450 170 Q N -0.011 119.628 119.800 -0.269 0.000 2.084 170 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 170 Q C 2.246 178.052 176.000 -0.322 0.000 0.978 170 Q CA 1.391 56.879 55.803 -0.526 0.000 0.844 170 Q CB -0.070 27.963 28.738 -1.175 0.000 0.898 170 Q HN 0.353 nan 8.270 nan 0.000 0.426 171 M N 0.205 119.654 119.600 -0.251 0.000 2.156 171 M HA -0.144 4.336 4.480 -0.000 0.000 0.264 171 M C 1.925 178.154 176.300 -0.119 0.000 1.067 171 M CA 1.402 56.603 55.300 -0.165 0.000 1.131 171 M CB -0.270 32.228 32.600 -0.169 0.000 1.368 171 M HN 0.030 nan 8.290 nan 0.000 0.416 172 K N 0.576 120.916 120.400 -0.101 0.000 2.103 172 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 172 K C 1.777 178.365 176.600 -0.020 0.000 1.048 172 K CA 1.324 57.573 56.287 -0.063 0.000 0.930 172 K CB -0.218 32.251 32.500 -0.053 0.000 0.716 172 K HN 0.424 nan 8.250 nan 0.000 0.444 173 E N 0.650 120.862 120.200 0.020 0.000 2.118 173 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 173 E C 1.989 178.592 176.600 0.005 0.000 0.992 173 E CA 0.995 57.456 56.400 0.101 0.000 0.804 173 E CB -0.071 29.793 29.700 0.273 0.000 0.741 173 E HN 0.337 nan 8.360 nan 0.000 0.458 174 I N 0.803 121.292 120.570 -0.135 0.000 2.162 174 I HA -0.233 3.937 4.170 -0.000 0.000 0.238 174 I C 2.719 178.712 176.117 -0.206 0.000 1.076 174 I CA 1.169 62.189 61.300 -0.468 0.000 1.353 174 I CB -0.469 37.219 38.000 -0.521 0.000 1.063 174 I HN 0.110 nan 8.210 nan 0.000 0.408 175 S N 0.103 115.724 115.700 -0.132 0.000 2.419 175 S HA -0.255 4.215 4.470 -0.000 0.000 0.235 175 S C 1.606 176.185 174.600 -0.035 0.000 1.019 175 S CA 1.756 59.907 58.200 -0.080 0.000 0.982 175 S CB -0.468 62.682 63.200 -0.084 0.000 0.789 175 S HN 0.411 nan 8.310 nan 0.000 0.490 176 D N 0.797 121.192 120.400 -0.009 0.000 2.123 176 D HA -0.017 4.623 4.640 -0.000 0.000 0.200 176 D C 1.539 177.865 176.300 0.043 0.000 0.976 176 D CA 0.833 54.845 54.000 0.020 0.000 0.831 176 D CB -0.472 40.355 40.800 0.046 0.000 0.974 176 D HN 0.429 nan 8.370 nan 0.000 0.469 177 F N 0.295 120.207 119.950 -0.063 0.000 2.202 177 F HA -0.180 4.347 4.527 -0.000 0.000 0.301 177 F C 1.844 177.584 175.800 -0.100 0.000 1.082 177 F CA 1.048 59.026 58.000 -0.036 0.000 1.313 177 F CB -0.024 39.000 39.000 0.040 0.000 1.024 177 F HN -0.120 nan 8.300 nan 0.000 0.495 178 V N 0.568 120.462 119.914 -0.034 0.000 2.407 178 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 178 V C 2.298 178.302 176.094 -0.150 0.000 1.041 178 V CA 1.986 64.203 62.300 -0.139 0.000 1.040 178 V CB -0.585 31.191 31.823 -0.078 0.000 0.671 178 V HN 0.248 nan 8.190 nan 0.000 0.455 179 K N 0.497 120.850 120.400 -0.079 0.000 2.002 179 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 179 K C 2.089 178.629 176.600 -0.100 0.000 1.048 179 K CA 1.491 57.749 56.287 -0.049 0.000 0.930 179 K CB -0.258 32.222 32.500 -0.033 0.000 0.714 179 K HN 0.369 nan 8.250 nan 0.000 0.438 180 K N 0.834 121.152 120.400 -0.138 0.000 2.442 180 K HA -0.106 4.214 4.320 -0.000 0.000 0.198 180 K C 1.748 178.205 176.600 -0.239 0.000 1.042 180 K CA 0.701 56.897 56.287 -0.152 0.000 0.958 180 K CB 0.082 32.511 32.500 -0.118 0.000 0.766 180 K HN -0.080 nan 8.250 nan 0.000 0.474 181 K N 1.075 121.257 120.400 -0.363 0.000 2.418 181 K HA -0.023 4.297 4.320 -0.000 0.000 0.195 181 K C 0.063 176.525 176.600 -0.230 0.000 1.035 181 K CA 0.300 56.327 56.287 -0.434 0.000 1.003 181 K CB 0.031 32.088 32.500 -0.739 0.000 0.793 181 K HN -0.020 nan 8.250 nan 0.000 0.494 182 N N 0.729 119.342 118.700 -0.146 0.000 2.758 182 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 182 N C -1.187 174.300 175.510 -0.038 0.000 1.076 182 N CA 0.703 53.710 53.050 -0.071 0.000 0.696 182 N CB -1.296 37.153 38.487 -0.064 0.000 0.979 182 N HN 0.279 nan 8.380 nan 0.000 0.550 183 I N 0.840 121.400 120.570 -0.016 0.000 2.529 183 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 183 I C -1.565 174.614 176.117 0.102 0.000 1.082 183 I CA -1.467 59.830 61.300 -0.006 0.000 1.406 183 I CB 0.506 38.377 38.000 -0.214 0.000 1.405 183 I HN -0.071 nan 8.210 nan 0.000 0.548 184 P HA 0.046 nan 4.420 nan 0.000 0.264 184 P C 0.184 177.506 177.300 0.036 0.000 1.193 184 P CA -0.085 63.041 63.100 0.043 0.000 0.763 184 P CB 0.426 32.166 31.700 0.066 0.000 0.810 185 K N 1.991 122.335 120.400 -0.094 0.000 2.360 185 K HA -0.148 4.172 4.320 -0.000 0.000 0.201 185 K C 1.006 177.577 176.600 -0.049 0.000 1.046 185 K CA 1.324 57.492 56.287 -0.198 0.000 0.940 185 K CB -0.162 32.208 32.500 -0.217 0.000 0.748 185 K HN 0.628 nan 8.250 nan 0.000 0.465 186 D N 0.577 120.983 120.400 0.011 0.000 2.342 186 D HA -0.027 4.613 4.640 -0.000 0.000 0.221 186 D C -0.395 175.950 176.300 0.075 0.000 1.101 186 D CA 0.117 54.136 54.000 0.032 0.000 0.837 186 D CB 0.123 40.935 40.800 0.021 0.000 0.938 186 D HN 0.142 nan 8.370 nan 0.000 0.508 187 E N 0.139 120.416 120.200 0.129 0.000 2.199 187 E HA 0.322 4.672 4.350 -0.000 0.000 0.269 187 E C -0.585 176.127 176.600 0.187 0.000 0.899 187 E CA -0.755 55.752 56.400 0.179 0.000 0.772 187 E CB 1.710 31.575 29.700 0.275 0.000 1.155 187 E HN -0.074 nan 8.360 nan 0.000 0.408 188 T N 1.299 115.940 114.554 0.144 0.000 2.907 188 T HA 0.201 4.551 4.350 -0.000 0.000 0.298 188 T C -0.102 174.635 174.700 0.062 0.000 1.017 188 T CA -0.422 61.698 62.100 0.032 0.000 1.118 188 T CB 0.706 69.525 68.868 -0.082 0.000 0.948 188 T HN 0.105 nan 8.240 nan 0.000 0.531 189 V N 3.999 123.858 119.914 -0.091 0.000 2.349 189 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 189 V C -0.954 175.099 176.094 -0.069 0.000 1.014 189 V CA -0.932 61.344 62.300 -0.040 0.000 0.826 189 V CB 0.232 31.910 31.823 -0.241 0.000 1.009 189 V HN 0.799 nan 8.190 nan 0.000 0.431 190 Y N 5.056 125.403 120.300 0.078 0.000 2.299 190 Y HA 0.624 5.174 4.550 -0.000 0.000 0.326 190 Y C 0.359 176.308 175.900 0.081 0.000 1.164 190 Y CA -0.331 57.811 58.100 0.070 0.000 1.234 190 Y CB 1.194 39.682 38.460 0.046 0.000 1.219 190 Y HN 0.432 nan 8.280 nan 0.000 0.497 191 I N 2.199 122.912 120.570 0.237 0.000 2.533 191 I HA 0.758 4.928 4.170 -0.000 0.000 0.290 191 I C 0.074 176.311 176.117 0.199 0.000 1.056 191 I CA -0.511 60.900 61.300 0.185 0.000 1.057 191 I CB 2.206 40.287 38.000 0.134 0.000 1.240 191 I HN 0.751 nan 8.210 nan 0.000 0.423 192 G N 2.838 111.736 108.800 0.163 0.000 2.576 192 G HA2 0.765 4.725 3.960 -0.000 0.000 0.290 192 G HA3 0.765 4.725 3.960 -0.000 0.000 0.290 192 G C -0.946 174.037 174.900 0.139 0.000 1.442 192 G CA -0.159 45.022 45.100 0.135 0.000 0.792 192 G HN 1.074 nan 8.290 nan 0.000 0.491 193 G N -0.665 108.216 108.800 0.136 0.000 2.347 193 G HA2 0.412 4.372 3.960 -0.000 0.000 0.341 193 G HA3 0.412 4.372 3.960 -0.000 0.000 0.341 193 G C -1.421 173.590 174.900 0.185 0.000 1.287 193 G CA -0.018 45.163 45.100 0.135 0.000 0.984 193 G HN 1.030 nan 8.290 nan 0.000 0.526 194 D N 0.508 120.999 120.400 0.152 0.000 2.368 194 D HA 0.214 4.854 4.640 -0.000 0.000 0.268 194 D C 1.602 178.103 176.300 0.335 0.000 1.298 194 D CA -0.018 54.104 54.000 0.203 0.000 0.938 194 D CB 0.234 41.071 40.800 0.062 0.000 1.101 194 D HN 0.379 nan 8.370 nan 0.000 0.509 195 L N 3.183 124.612 121.223 0.343 0.000 2.628 195 L HA 0.099 4.439 4.340 -0.000 0.000 0.229 195 L C 0.720 177.715 176.870 0.208 0.000 1.137 195 L CA -0.309 54.697 54.840 0.276 0.000 0.909 195 L CB -0.400 41.818 42.059 0.264 0.000 1.137 195 L HN 0.425 nan 8.230 nan 0.000 0.470 196 N N 1.104 119.939 118.700 0.225 0.000 2.707 196 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 196 N C -0.768 174.813 175.510 0.118 0.000 0.998 196 N CA 0.517 53.649 53.050 0.135 0.000 0.751 196 N CB -0.913 37.617 38.487 0.071 0.000 0.920 196 N HN 0.084 nan 8.380 nan 0.000 0.539 197 V N 0.824 120.863 119.914 0.209 0.000 2.447 197 V HA 0.225 4.345 4.120 -0.000 0.000 0.292 197 V C 0.391 176.682 176.094 0.328 0.000 1.021 197 V CA -1.082 61.328 62.300 0.183 0.000 0.850 197 V CB 2.051 33.919 31.823 0.076 0.000 1.005 197 V HN 0.190 nan 8.190 nan 0.000 0.426 198 N N 3.612 122.460 118.700 0.246 0.000 2.492 198 N HA 0.103 4.843 4.740 -0.000 0.000 0.260 198 N C -0.050 175.650 175.510 0.317 0.000 1.215 198 N CA 0.084 53.294 53.050 0.267 0.000 0.923 198 N CB 0.924 39.503 38.487 0.154 0.000 1.092 198 N HN 0.705 nan 8.380 nan 0.000 0.448 199 K N 1.242 121.804 120.400 0.270 0.000 2.380 199 K HA 0.204 4.524 4.320 -0.000 0.000 0.267 199 K C 0.603 177.104 176.600 -0.164 0.000 0.990 199 K CA 0.649 56.926 56.287 -0.015 0.000 0.946 199 K CB 0.117 32.489 32.500 -0.213 0.000 0.937 199 K HN 0.705 nan 8.250 nan 0.000 0.491 200 G N 1.908 110.443 108.800 -0.443 0.000 2.366 200 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.299 200 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.299 200 G C -0.015 174.837 174.900 -0.081 0.000 1.020 200 G CA 0.908 45.852 45.100 -0.259 0.000 1.026 200 G HN 0.810 nan 8.290 nan 0.000 0.512 201 T N -4.165 110.394 114.554 0.008 0.000 2.888 201 T HA 0.776 5.126 4.350 -0.000 0.000 0.288 201 T C -1.147 173.601 174.700 0.080 0.000 1.063 201 T CA -0.890 61.242 62.100 0.053 0.000 1.010 201 T CB 2.553 71.468 68.868 0.078 0.000 1.214 201 T HN -0.130 nan 8.240 nan 0.000 0.533 202 P HA -0.007 nan 4.420 nan 0.000 0.215 202 P C 1.361 178.693 177.300 0.055 0.000 1.157 202 P CA 1.023 64.149 63.100 0.044 0.000 0.863 202 P CB 0.078 31.791 31.700 0.022 0.000 0.787 203 E N -1.359 118.873 120.200 0.053 0.000 2.118 203 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 203 E C 1.808 178.426 176.600 0.029 0.000 0.992 203 E CA 0.636 57.051 56.400 0.025 0.000 0.804 203 E CB -0.554 29.157 29.700 0.018 0.000 0.741 203 E HN 0.111 nan 8.360 nan 0.000 0.458 204 F N 1.720 121.642 119.950 -0.046 0.000 2.091 204 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 204 F C 1.980 177.720 175.800 -0.099 0.000 1.103 204 F CA 1.920 59.879 58.000 -0.069 0.000 1.228 204 F CB 0.030 39.011 39.000 -0.033 0.000 0.984 204 F HN -0.091 nan 8.300 nan 0.000 0.477 205 K N -0.221 120.292 120.400 0.187 0.000 2.103 205 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 205 K C 1.625 178.176 176.600 -0.082 0.000 1.048 205 K CA 1.694 58.024 56.287 0.071 0.000 0.930 205 K CB -0.370 32.173 32.500 0.071 0.000 0.716 205 K HN 0.299 nan 8.250 nan 0.000 0.444 206 D N 0.849 121.192 120.400 -0.094 0.000 2.097 206 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 206 D C 1.778 177.954 176.300 -0.206 0.000 0.984 206 D CA 0.947 54.871 54.000 -0.127 0.000 0.826 206 D CB -0.155 40.587 40.800 -0.098 0.000 0.973 206 D HN 0.133 nan 8.370 nan 0.000 0.460 207 M N 0.255 119.685 119.600 -0.284 0.000 2.106 207 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 207 M C 1.826 177.847 176.300 -0.466 0.000 1.068 207 M CA 1.388 56.460 55.300 -0.380 0.000 1.100 207 M CB -0.087 32.214 32.600 -0.499 0.000 1.351 207 M HN -0.001 nan 8.290 nan 0.000 0.404 208 L N 0.061 120.957 121.223 -0.545 0.000 2.042 208 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 208 L C 2.495 179.172 176.870 -0.323 0.000 1.076 208 L CA 1.658 56.189 54.840 -0.515 0.000 0.749 208 L CB -0.803 41.013 42.059 -0.406 0.000 0.893 208 L HN 0.399 nan 8.230 nan 0.000 0.432 209 K N -0.309 119.951 120.400 -0.233 0.000 2.007 209 K HA -0.094 4.225 4.320 -0.000 0.000 0.206 209 K C 1.911 178.415 176.600 -0.160 0.000 1.047 209 K CA 1.147 57.336 56.287 -0.163 0.000 0.937 209 K CB -0.215 32.212 32.500 -0.120 0.000 0.718 209 K HN 0.257 nan 8.250 nan 0.000 0.438 210 N N 1.291 119.887 118.700 -0.173 0.000 2.166 210 N HA -0.127 4.612 4.740 -0.000 0.000 0.186 210 N C 1.761 177.176 175.510 -0.159 0.000 1.019 210 N CA 1.049 54.008 53.050 -0.153 0.000 0.856 210 N CB -0.156 38.237 38.487 -0.156 0.000 0.993 210 N HN 0.139 nan 8.380 nan 0.000 0.426 211 L N -0.182 120.917 121.223 -0.207 0.000 2.341 211 L HA 0.018 4.358 4.340 -0.000 0.000 0.214 211 L C 0.211 176.982 176.870 -0.165 0.000 1.115 211 L CA 0.159 54.884 54.840 -0.192 0.000 0.820 211 L CB -0.222 41.691 42.059 -0.243 0.000 0.944 211 L HN 0.193 nan 8.230 nan 0.000 0.452 212 N N -0.069 118.526 118.700 -0.175 0.000 2.783 212 N HA -0.155 4.585 4.740 -0.000 0.000 0.247 212 N C -0.608 174.820 175.510 -0.137 0.000 1.089 212 N CA 0.792 53.762 53.050 -0.132 0.000 0.690 212 N CB -1.153 37.286 38.487 -0.081 0.000 0.991 212 N HN 0.218 nan 8.380 nan 0.000 0.552 213 V N -2.922 116.857 119.914 -0.225 0.000 3.103 213 V HA 0.723 4.843 4.120 -0.000 0.000 0.318 213 V C 0.496 176.447 176.094 -0.238 0.000 1.114 213 V CA -1.080 61.089 62.300 -0.219 0.000 1.020 213 V CB 2.066 33.709 31.823 -0.301 0.000 1.085 213 V HN 0.260 nan 8.190 nan 0.000 0.446 214 N N 0.884 119.508 118.700 -0.126 0.000 2.466 214 N HA 0.392 5.132 4.740 -0.000 0.000 0.294 214 N C -0.826 174.687 175.510 0.005 0.000 1.129 214 N CA -0.657 52.353 53.050 -0.067 0.000 0.931 214 N CB 1.025 39.509 38.487 -0.005 0.000 1.193 214 N HN 0.901 nan 8.380 nan 0.000 0.500 215 D N 0.411 120.854 120.400 0.071 0.000 2.362 215 D HA 0.137 4.777 4.640 -0.000 0.000 0.238 215 D C -0.274 176.172 176.300 0.244 0.000 1.212 215 D CA -0.109 54.060 54.000 0.281 0.000 0.902 215 D CB 0.801 41.810 40.800 0.349 0.000 1.180 215 D HN 0.217 nan 8.370 nan 0.000 0.445 216 V N -1.138 118.898 119.914 0.204 0.000 3.139 216 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 216 V C -0.228 175.742 176.094 -0.207 0.000 1.260 216 V CA -1.006 61.275 62.300 -0.031 0.000 1.064 216 V CB 1.025 32.773 31.823 -0.124 0.000 1.160 216 V HN 0.414 nan 8.190 nan 0.000 0.470 217 L N 0.890 121.982 121.223 -0.219 0.000 2.307 217 L HA 0.548 4.888 4.340 -0.000 0.000 0.282 217 L C -1.067 175.614 176.870 -0.315 0.000 1.051 217 L CA -0.371 54.374 54.840 -0.157 0.000 0.804 217 L CB 1.153 43.190 42.059 -0.035 0.000 1.197 217 L HN 0.665 nan 8.230 nan 0.000 0.431 218 Y N 1.242 121.581 120.300 0.065 0.000 2.457 218 Y HA 0.733 5.283 4.550 0.000 0.000 0.333 218 Y C 0.324 176.256 175.900 0.053 0.000 1.119 218 Y CA -0.587 57.556 58.100 0.071 0.000 1.143 218 Y CB 1.995 40.507 38.460 0.085 0.000 1.230 218 Y HN 0.626 nan 8.280 nan 0.000 0.469 219 A N 0.822 123.762 122.820 0.200 0.000 2.594 219 A HA 0.821 5.141 4.320 -0.000 0.000 0.291 219 A C 0.172 177.814 177.584 0.098 0.000 1.105 219 A CA -0.228 51.877 52.037 0.114 0.000 0.694 219 A CB 0.911 19.950 19.000 0.064 0.000 1.291 219 A HN 1.461 nan 8.150 nan 0.000 0.410 220 G N -0.092 108.744 108.800 0.060 0.000 2.528 220 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.262 220 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.262 220 G C 0.204 175.137 174.900 0.055 0.000 1.200 220 G CA 0.701 45.831 45.100 0.050 0.000 0.951 220 G HN 1.951 nan 8.290 nan 0.000 0.566 221 H N 1.949 120.996 119.070 -0.038 0.000 2.757 221 H HA 0.410 4.966 4.556 -0.000 0.000 0.370 221 H C 1.704 176.996 175.328 -0.059 0.000 1.172 221 H CA 0.863 56.875 56.048 -0.060 0.000 1.426 221 H CB 0.608 30.311 29.762 -0.100 0.000 1.438 221 H HN 0.687 nan 8.280 nan 0.000 0.612 222 N N 0.707 119.314 118.700 -0.155 0.000 2.238 222 N HA 0.038 4.778 4.740 -0.000 0.000 0.222 222 N C -1.384 174.143 175.510 0.028 0.000 1.133 222 N CA -0.098 52.934 53.050 -0.030 0.000 0.854 222 N CB 0.395 38.833 38.487 -0.082 0.000 1.041 222 N HN 0.371 nan 8.380 nan 0.000 0.510 223 S N -2.119 113.646 115.700 0.108 0.000 2.556 223 S HA 0.469 4.939 4.470 -0.000 0.000 0.271 223 S C 0.448 174.953 174.600 -0.158 0.000 1.135 223 S CA -0.257 57.927 58.200 -0.027 0.000 0.858 223 S CB 1.448 64.701 63.200 0.090 0.000 1.114 223 S HN 0.167 nan 8.310 nan 0.000 0.468 224 T N -3.031 111.382 114.554 -0.235 0.000 3.000 224 T HA 0.192 4.542 4.350 -0.000 0.000 0.248 224 T C -0.140 174.551 174.700 -0.015 0.000 1.034 224 T CA -0.058 61.924 62.100 -0.198 0.000 1.060 224 T CB -0.147 68.581 68.868 -0.234 0.000 0.983 224 T HN 0.663 nan 8.240 nan 0.000 0.482 225 W N 2.904 124.122 121.300 -0.137 0.000 2.338 225 W HA 0.614 5.274 4.660 -0.000 0.000 0.315 225 W C -1.756 174.713 176.519 -0.082 0.000 1.005 225 W CA -1.251 56.032 57.345 -0.103 0.000 1.380 225 W CB 1.025 30.437 29.460 -0.080 0.000 1.235 225 W HN -0.010 nan 8.180 nan 0.000 0.409 226 D N 7.808 127.926 120.400 -0.469 0.000 2.420 226 D HA 0.314 4.954 4.640 -0.000 0.000 0.255 226 D C -1.831 174.173 176.300 -0.493 0.000 1.185 226 D CA -2.358 51.410 54.000 -0.387 0.000 0.904 226 D CB 2.179 42.858 40.800 -0.201 0.000 1.102 226 D HN 0.067 nan 8.370 nan 0.000 0.534 227 P HA -0.093 nan 4.420 nan 0.000 0.221 227 P C 0.965 178.123 177.300 -0.236 0.000 1.145 227 P CA 1.159 63.970 63.100 -0.483 0.000 0.795 227 P CB 0.453 31.911 31.700 -0.403 0.000 0.775 228 Q N -1.193 118.500 119.800 -0.178 0.000 2.204 228 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 228 Q C 1.952 177.906 176.000 -0.077 0.000 0.946 228 Q CA 1.570 57.317 55.803 -0.094 0.000 0.859 228 Q CB -0.226 28.478 28.738 -0.058 0.000 0.946 228 Q HN 0.286 nan 8.270 nan 0.000 0.474 229 S N -0.314 115.330 115.700 -0.094 0.000 2.540 229 S HA 0.093 4.563 4.470 -0.000 0.000 0.218 229 S C 0.393 174.921 174.600 -0.121 0.000 0.977 229 S CA -0.422 57.729 58.200 -0.082 0.000 0.918 229 S CB 0.235 63.406 63.200 -0.049 0.000 0.806 229 S HN 0.065 nan 8.310 nan 0.000 0.496 230 N N 2.106 120.711 118.700 -0.158 0.000 2.518 230 N HA 0.266 5.006 4.740 -0.000 0.000 0.254 230 N C 0.987 176.432 175.510 -0.108 0.000 0.979 230 N CA 0.375 53.328 53.050 -0.161 0.000 0.930 230 N CB 1.957 40.295 38.487 -0.248 0.000 1.152 230 N HN 0.248 nan 8.380 nan 0.000 0.505 231 S N 3.929 119.600 115.700 -0.049 0.000 2.372 231 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 231 S C 1.826 176.459 174.600 0.055 0.000 1.044 231 S CA 0.998 59.202 58.200 0.007 0.000 1.050 231 S CB -0.421 62.792 63.200 0.021 0.000 0.901 231 S HN 0.611 nan 8.310 nan 0.000 0.447 232 I N 2.494 123.090 120.570 0.043 0.000 2.233 232 I HA -0.058 4.112 4.170 -0.000 0.000 0.243 232 I C 3.141 179.300 176.117 0.071 0.000 1.093 232 I CA 0.967 62.329 61.300 0.102 0.000 1.380 232 I CB -0.837 37.202 38.000 0.065 0.000 1.067 232 I HN 0.422 nan 8.210 nan 0.000 0.413 233 A N 0.961 123.722 122.820 -0.098 0.000 1.892 233 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 233 A C 2.374 179.907 177.584 -0.086 0.000 1.188 233 A CA 2.375 54.270 52.037 -0.237 0.000 0.631 233 A CB -0.683 17.854 19.000 -0.771 0.000 0.822 233 A HN 0.375 nan 8.150 nan 0.000 0.447 234 K N -1.948 118.411 120.400 -0.067 0.000 2.097 234 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 234 K C 1.916 178.572 176.600 0.092 0.000 1.049 234 K CA 1.728 58.010 56.287 -0.008 0.000 0.933 234 K CB -0.378 32.112 32.500 -0.015 0.000 0.717 234 K HN 0.591 nan 8.250 nan 0.000 0.442 235 Y N 1.221 121.547 120.300 0.044 0.000 2.224 235 Y HA -0.211 4.339 4.550 0.000 0.000 0.289 235 Y C 1.683 177.641 175.900 0.098 0.000 1.146 235 Y CA 1.724 59.874 58.100 0.082 0.000 1.182 235 Y CB 0.025 38.567 38.460 0.135 0.000 0.983 235 Y HN 0.198 nan 8.280 nan 0.000 0.524 236 N N -1.046 117.858 118.700 0.340 0.000 2.290 236 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 236 N C -0.680 174.717 175.510 -0.187 0.000 1.016 236 N CA 1.198 54.359 53.050 0.186 0.000 0.871 236 N CB -0.037 38.684 38.487 0.389 0.000 0.987 236 N HN 0.373 nan 8.380 nan 0.000 0.431 237 Y N -0.786 119.592 120.300 0.131 0.000 2.497 237 Y HA 0.320 4.870 4.550 -0.000 0.000 0.333 237 Y C -1.836 174.081 175.900 0.027 0.000 1.046 237 Y CA -1.565 56.606 58.100 0.118 0.000 1.160 237 Y CB 1.813 40.436 38.460 0.272 0.000 1.123 237 Y HN -0.030 nan 8.280 nan 0.000 0.638 238 P HA -0.225 nan 4.420 nan 0.000 0.217 238 P C 0.169 177.488 177.300 0.032 0.000 1.158 238 P CA 1.910 65.022 63.100 0.020 0.000 0.887 238 P CB 0.182 31.870 31.700 -0.019 0.000 0.792 239 N N -1.473 117.264 118.700 0.062 0.000 2.380 239 N HA 0.233 4.973 4.740 -0.000 0.000 0.255 239 N C 0.469 176.031 175.510 0.086 0.000 1.158 239 N CA -0.417 52.666 53.050 0.055 0.000 0.878 239 N CB 0.401 38.914 38.487 0.044 0.000 1.138 239 N HN -0.011 nan 8.380 nan 0.000 0.509 240 G N 0.757 109.625 108.800 0.114 0.000 2.451 240 G HA2 0.274 4.234 3.960 -0.000 0.000 0.303 240 G HA3 0.274 4.234 3.960 -0.000 0.000 0.303 240 G C -0.486 174.464 174.900 0.084 0.000 1.166 240 G CA -0.639 44.552 45.100 0.151 0.000 0.884 240 G HN 0.154 nan 8.290 nan 0.000 0.514 241 K N 1.692 122.168 120.400 0.128 0.000 2.205 241 K HA 0.302 4.622 4.320 -0.000 0.000 0.279 241 K C -2.409 174.283 176.600 0.154 0.000 1.027 241 K CA -1.284 55.064 56.287 0.101 0.000 0.932 241 K CB 1.428 33.983 32.500 0.091 0.000 1.032 241 K HN 0.228 nan 8.250 nan 0.000 0.466 242 P HA 0.030 nan 4.420 nan 0.000 0.271 242 P C -1.049 176.363 177.300 0.186 0.000 1.216 242 P CA 0.046 63.206 63.100 0.101 0.000 0.771 242 P CB 0.655 32.377 31.700 0.037 0.000 0.864 243 E N 0.830 121.200 120.200 0.285 0.000 2.312 243 E HA 0.300 4.650 4.350 -0.000 0.000 0.267 243 E C -0.764 175.957 176.600 0.202 0.000 0.894 243 E CA -0.725 55.817 56.400 0.236 0.000 0.773 243 E CB 1.546 31.380 29.700 0.223 0.000 1.241 243 E HN 0.494 nan 8.360 nan 0.000 0.432 244 H N 2.948 122.071 119.070 0.088 0.000 2.685 244 H HA 0.264 4.820 4.556 -0.000 0.000 0.286 244 H C -0.129 175.215 175.328 0.027 0.000 1.102 244 H CA -0.111 55.940 56.048 0.005 0.000 1.254 244 H CB 0.215 29.944 29.762 -0.054 0.000 1.397 244 H HN 0.520 nan 8.280 nan 0.000 0.473 245 L N 2.744 124.061 121.223 0.157 0.000 2.717 245 L HA 0.207 4.547 4.340 -0.000 0.000 0.239 245 L C -0.194 176.767 176.870 0.152 0.000 1.086 245 L CA 0.061 55.037 54.840 0.227 0.000 0.897 245 L CB 0.506 42.655 42.059 0.150 0.000 1.214 245 L HN 0.366 nan 8.230 nan 0.000 0.508 246 D N -0.266 120.074 120.400 -0.100 0.000 2.193 246 D HA 0.503 5.143 4.640 -0.000 0.000 0.244 246 D C -1.094 175.034 176.300 -0.288 0.000 1.064 246 D CA 0.179 54.140 54.000 -0.065 0.000 0.845 246 D CB 1.105 41.878 40.800 -0.045 0.000 1.148 246 D HN -0.115 nan 8.370 nan 0.000 0.464 247 Y N 0.461 120.786 120.300 0.041 0.000 2.609 247 Y HA 0.574 5.124 4.550 -0.000 0.000 0.342 247 Y C -0.342 175.382 175.900 -0.293 0.000 1.058 247 Y CA -1.173 56.812 58.100 -0.191 0.000 1.055 247 Y CB 1.869 40.035 38.460 -0.490 0.000 1.292 247 Y HN 0.136 nan 8.280 nan 0.000 0.476 248 I N 2.846 123.247 120.570 -0.281 0.000 2.517 248 I HA 0.292 4.462 4.170 -0.000 0.000 0.280 248 I C -1.387 174.570 176.117 -0.267 0.000 1.061 248 I CA -0.254 60.940 61.300 -0.177 0.000 1.091 248 I CB 0.641 38.624 38.000 -0.028 0.000 1.205 248 I HN 0.395 nan 8.210 nan 0.000 0.459 249 F N 2.792 122.821 119.950 0.130 0.000 2.452 249 F HA 0.668 5.195 4.527 0.000 0.000 0.353 249 F C 0.847 176.654 175.800 0.012 0.000 1.089 249 F CA -0.685 57.345 58.000 0.051 0.000 1.080 249 F CB 1.294 40.287 39.000 -0.012 0.000 1.399 249 F HN 0.270 nan 8.300 nan 0.000 0.492 250 T N -2.379 112.270 114.554 0.157 0.000 2.921 250 T HA 0.312 4.661 4.350 -0.000 0.000 0.297 250 T C -1.193 173.495 174.700 -0.021 0.000 1.013 250 T CA -0.994 61.076 62.100 -0.050 0.000 0.990 250 T CB 1.398 70.124 68.868 -0.237 0.000 1.023 250 T HN 0.504 nan 8.240 nan 0.000 0.447 251 D N 2.100 122.477 120.400 -0.039 0.000 2.586 251 D HA 0.014 4.654 4.640 -0.000 0.000 0.234 251 D C 1.574 177.890 176.300 0.026 0.000 1.132 251 D CA 0.206 54.197 54.000 -0.015 0.000 0.860 251 D CB 0.877 41.652 40.800 -0.041 0.000 1.159 251 D HN 0.685 nan 8.370 nan 0.000 0.490 252 K N 2.067 122.470 120.400 0.005 0.000 2.283 252 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 252 K C 0.171 176.777 176.600 0.010 0.000 1.048 252 K CA 0.796 57.080 56.287 -0.005 0.000 0.948 252 K CB 0.273 32.752 32.500 -0.034 0.000 0.742 252 K HN 0.331 nan 8.250 nan 0.000 0.458 253 D N 0.568 120.999 120.400 0.050 0.000 2.325 253 D HA 0.103 4.743 4.640 -0.000 0.000 0.225 253 D C -0.413 175.785 176.300 -0.171 0.000 1.096 253 D CA 0.291 54.270 54.000 -0.034 0.000 0.844 253 D CB 0.108 40.877 40.800 -0.053 0.000 0.925 253 D HN 0.319 nan 8.370 nan 0.000 0.513 254 H N -0.712 118.324 119.070 -0.056 0.000 2.908 254 H HA 0.281 4.837 4.556 -0.000 0.000 0.350 254 H C -0.137 175.159 175.328 -0.053 0.000 1.217 254 H CA -0.890 55.126 56.048 -0.053 0.000 1.168 254 H CB 1.161 30.888 29.762 -0.058 0.000 1.891 254 H HN -0.299 nan 8.280 nan 0.000 0.566 255 K N 1.650 122.102 120.400 0.086 0.000 2.524 255 K HA -0.027 4.293 4.320 -0.000 0.000 0.279 255 K C -0.598 175.993 176.600 -0.015 0.000 0.993 255 K CA -0.045 56.256 56.287 0.024 0.000 1.030 255 K CB 0.355 32.872 32.500 0.030 0.000 0.891 255 K HN 0.402 nan 8.250 nan 0.000 0.488 256 Q N 4.098 123.883 119.800 -0.024 0.000 2.241 256 Q HA 0.318 4.658 4.340 -0.000 0.000 0.254 256 Q C -2.145 173.834 176.000 -0.035 0.000 0.917 256 Q CA -2.072 53.704 55.803 -0.045 0.000 0.919 256 Q CB 1.255 29.978 28.738 -0.024 0.000 1.237 256 Q HN 0.552 nan 8.270 nan 0.000 0.434 257 P HA 0.073 nan 4.420 nan 0.000 0.271 257 P C 0.309 177.618 177.300 0.015 0.000 1.244 257 P CA -0.213 62.889 63.100 0.004 0.000 0.793 257 P CB 0.856 32.581 31.700 0.041 0.000 0.984 258 K N -0.090 120.326 120.400 0.026 0.000 2.063 258 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 258 K C 0.626 177.237 176.600 0.018 0.000 1.048 258 K CA 1.366 57.665 56.287 0.020 0.000 0.928 258 K CB -0.092 32.422 32.500 0.022 0.000 0.713 258 K HN 0.295 nan 8.250 nan 0.000 0.442 259 Q N 0.635 120.447 119.800 0.022 0.000 3.025 259 Q HA 0.219 4.559 4.340 -0.000 0.000 0.216 259 Q C -1.999 174.012 176.000 0.018 0.000 0.828 259 Q CA -0.187 55.626 55.803 0.017 0.000 0.806 259 Q CB 0.936 29.683 28.738 0.015 0.000 1.423 259 Q HN 0.078 nan 8.270 nan 0.000 0.455 260 L N 3.521 124.754 121.223 0.018 0.000 2.410 260 L HA 0.547 4.887 4.340 -0.000 0.000 0.273 260 L C -1.083 175.774 176.870 -0.022 0.000 1.152 260 L CA 0.282 55.135 54.840 0.021 0.000 0.855 260 L CB 0.943 43.024 42.059 0.037 0.000 1.129 260 L HN 0.484 nan 8.230 nan 0.000 0.463 261 V N 4.854 124.752 119.914 -0.025 0.000 2.680 261 V HA 0.494 4.614 4.120 -0.000 0.000 0.309 261 V C -0.511 175.533 176.094 -0.083 0.000 1.052 261 V CA -0.899 61.361 62.300 -0.068 0.000 0.908 261 V CB 2.137 33.944 31.823 -0.025 0.000 1.001 261 V HN 0.752 nan 8.190 nan 0.000 0.431 262 N N 2.986 121.596 118.700 -0.149 0.000 2.444 262 N HA 0.360 5.100 4.740 -0.000 0.000 0.262 262 N C -0.674 174.849 175.510 0.022 0.000 0.974 262 N CA -0.380 52.626 53.050 -0.074 0.000 0.933 262 N CB 1.687 40.123 38.487 -0.085 0.000 1.137 262 N HN 0.812 nan 8.380 nan 0.000 0.498 263 E N 2.366 122.575 120.200 0.015 0.000 2.129 263 E HA 0.291 4.641 4.350 -0.000 0.000 0.268 263 E C -1.002 175.595 176.600 -0.005 0.000 0.900 263 E CA -0.687 55.730 56.400 0.029 0.000 0.755 263 E CB 0.936 30.643 29.700 0.012 0.000 1.117 263 E HN 0.165 nan 8.360 nan 0.000 0.410 264 V N 5.191 125.110 119.914 0.008 0.000 2.470 264 V HA 0.092 4.212 4.120 -0.000 0.000 0.276 264 V C 0.063 176.104 176.094 -0.089 0.000 1.040 264 V CA -0.321 61.934 62.300 -0.074 0.000 1.008 264 V CB 1.096 32.873 31.823 -0.076 0.000 0.990 264 V HN 0.501 nan 8.190 nan 0.000 0.477 265 V N 4.980 124.784 119.914 -0.183 0.000 2.427 265 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 265 V C 0.873 176.822 176.094 -0.242 0.000 1.034 265 V CA -0.159 62.030 62.300 -0.185 0.000 0.893 265 V CB 1.963 33.655 31.823 -0.218 0.000 0.982 265 V HN 1.004 nan 8.190 nan 0.000 0.452 266 T N 0.387 114.848 114.554 -0.155 0.000 3.240 266 T HA 0.273 4.623 4.350 -0.000 0.000 0.248 266 T C 0.189 174.823 174.700 -0.109 0.000 0.929 266 T CA -0.371 61.630 62.100 -0.164 0.000 0.939 266 T CB -0.242 68.558 68.868 -0.113 0.000 1.114 266 T HN 0.600 nan 8.240 nan 0.000 0.558 267 E N 2.188 122.325 120.200 -0.105 0.000 2.217 267 E HA 0.150 4.500 4.350 -0.000 0.000 0.279 267 E C -0.355 176.255 176.600 0.017 0.000 1.068 267 E CA -0.079 56.319 56.400 -0.003 0.000 0.882 267 E CB 0.579 30.343 29.700 0.106 0.000 1.039 267 E HN 0.534 nan 8.360 nan 0.000 0.418 268 K N 4.740 125.147 120.400 0.013 0.000 2.185 268 K HA 0.384 4.704 4.320 -0.000 0.000 0.269 268 K C -2.206 174.414 176.600 0.034 0.000 0.987 268 K CA -1.734 54.562 56.287 0.016 0.000 0.865 268 K CB 0.916 33.408 32.500 -0.013 0.000 1.090 268 K HN 0.289 nan 8.250 nan 0.000 0.450 269 P HA 0.058 nan 4.420 nan 0.000 0.272 269 P C -1.087 176.215 177.300 0.003 0.000 1.230 269 P CA -0.423 62.710 63.100 0.056 0.000 0.788 269 P CB 0.459 32.211 31.700 0.086 0.000 0.949 270 K N 2.494 122.884 120.400 -0.017 0.000 2.231 270 K HA 0.288 4.608 4.320 -0.000 0.000 0.255 270 K C -2.215 174.288 176.600 -0.162 0.000 1.108 270 K CA -1.361 54.828 56.287 -0.163 0.000 0.997 270 K CB -0.119 32.205 32.500 -0.294 0.000 1.549 270 K HN 0.334 nan 8.250 nan 0.000 0.419 271 P HA 0.014 nan 4.420 nan 0.000 0.275 271 P C -0.634 176.636 177.300 -0.050 0.000 1.276 271 P CA -0.410 62.691 63.100 0.001 0.000 0.782 271 P CB 0.445 32.141 31.700 -0.006 0.000 0.851 272 W N 3.843 125.123 121.300 -0.033 0.000 2.724 272 W HA -0.002 4.658 4.660 -0.000 0.000 0.347 272 W C 0.717 177.170 176.519 -0.111 0.000 1.338 272 W CA 0.058 57.370 57.345 -0.056 0.000 1.450 272 W CB -0.151 29.284 29.460 -0.041 0.000 1.534 272 W HN 0.443 nan 8.180 nan 0.000 0.508 273 N N 2.307 120.997 118.700 -0.017 0.000 2.520 273 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 273 N C -0.449 174.989 175.510 -0.121 0.000 1.068 273 N CA 1.143 54.150 53.050 -0.071 0.000 0.911 273 N CB 0.322 38.765 38.487 -0.073 0.000 0.961 273 N HN 0.436 nan 8.380 nan 0.000 0.446 274 D N -2.612 117.725 120.400 -0.105 0.000 2.552 274 D HA 0.272 4.912 4.640 -0.000 0.000 0.239 274 D C 0.140 176.333 176.300 -0.178 0.000 1.139 274 D CA -0.644 53.246 54.000 -0.184 0.000 0.914 274 D CB 1.182 41.939 40.800 -0.072 0.000 1.461 274 D HN -0.226 nan 8.370 nan 0.000 0.462 275 F N 0.129 120.122 119.950 0.072 0.000 2.293 275 F HA 0.209 4.736 4.527 -0.000 0.000 0.297 275 F C 1.255 177.072 175.800 0.029 0.000 1.089 275 F CA 0.457 58.490 58.000 0.055 0.000 1.377 275 F CB 0.271 39.303 39.000 0.054 0.000 1.051 275 F HN 0.158 nan 8.300 nan 0.000 0.511 276 S N -1.104 114.697 115.700 0.168 0.000 2.636 276 S HA 0.193 4.663 4.470 -0.000 0.000 0.268 276 S C -0.116 174.495 174.600 0.018 0.000 1.159 276 S CA -0.358 57.903 58.200 0.103 0.000 0.815 276 S CB 0.736 64.011 63.200 0.125 0.000 1.130 276 S HN 0.186 nan 8.310 nan 0.000 0.471 277 D N 0.383 120.805 120.400 0.037 0.000 2.269 277 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 277 D C 0.350 176.550 176.300 -0.167 0.000 0.963 277 D CA 1.166 55.136 54.000 -0.049 0.000 0.864 277 D CB -0.444 40.354 40.800 -0.003 0.000 0.936 277 D HN 0.504 nan 8.370 nan 0.000 0.505 278 H N -1.244 117.758 119.070 -0.113 0.000 2.502 278 H HA 0.383 4.939 4.556 -0.000 0.000 0.338 278 H C -0.668 174.575 175.328 -0.143 0.000 1.155 278 H CA -0.550 55.435 56.048 -0.105 0.000 1.237 278 H CB 0.734 30.488 29.762 -0.014 0.000 1.534 278 H HN -0.141 nan 8.280 nan 0.000 0.523 279 Y N 1.000 121.403 120.300 0.171 0.000 2.326 279 Y HA 0.294 4.844 4.550 0.000 0.000 0.324 279 Y C -1.634 174.340 175.900 0.123 0.000 1.291 279 Y CA -2.220 55.965 58.100 0.141 0.000 1.348 279 Y CB 0.029 38.547 38.460 0.096 0.000 1.294 279 Y HN 0.585 nan 8.280 nan 0.000 0.525 280 P HA 0.250 nan 4.420 nan 0.000 0.282 280 P C -1.154 176.210 177.300 0.106 0.000 1.249 280 P CA -0.251 62.930 63.100 0.135 0.000 0.806 280 P CB 0.683 32.428 31.700 0.075 0.000 0.984 281 I N 2.323 122.929 120.570 0.059 0.000 2.359 281 I HA 0.327 4.497 4.170 -0.000 0.000 0.294 281 I C 0.564 176.683 176.117 0.002 0.000 0.987 281 I CA -0.763 60.552 61.300 0.025 0.000 1.225 281 I CB 0.930 38.937 38.000 0.011 0.000 1.366 281 I HN 0.287 nan 8.210 nan 0.000 0.466 282 K N 4.115 124.507 120.400 -0.013 0.000 2.182 282 K HA 0.809 5.129 4.320 -0.000 0.000 0.262 282 K C -0.877 175.645 176.600 -0.130 0.000 0.957 282 K CA -0.531 55.754 56.287 -0.004 0.000 0.842 282 K CB 1.961 34.516 32.500 0.093 0.000 1.099 282 K HN 0.770 nan 8.250 nan 0.000 0.438 283 A N 3.632 126.387 122.820 -0.110 0.000 2.356 283 A HA 0.681 5.001 4.320 -0.000 0.000 0.310 283 A C -1.637 175.873 177.584 -0.125 0.000 1.075 283 A CA -0.650 51.248 52.037 -0.231 0.000 0.746 283 A CB 0.464 19.390 19.000 -0.122 0.000 1.221 283 A HN 0.778 nan 8.150 nan 0.000 0.443 284 Y N -1.234 119.065 120.300 -0.002 0.000 2.689 284 Y HA 0.744 5.294 4.550 -0.000 0.000 0.333 284 Y C -0.383 175.515 175.900 -0.002 0.000 1.208 284 Y CA -1.171 56.927 58.100 -0.003 0.000 1.055 284 Y CB 1.180 39.637 38.460 -0.004 0.000 1.304 284 Y HN 0.349 nan 8.280 nan 0.000 0.455 285 S N 1.901 117.767 115.700 0.277 0.000 2.601 285 S HA 0.412 4.882 4.470 -0.000 0.000 0.312 285 S C -0.649 174.045 174.600 0.156 0.000 1.107 285 S CA -1.115 57.185 58.200 0.167 0.000 1.129 285 S CB 0.512 63.763 63.200 0.084 0.000 0.982 285 S HN 0.450 nan 8.310 nan 0.000 0.469 286 K N 0.000 120.503 120.400 0.172 0.000 2.780 286 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 286 K CA 0.000 56.341 56.287 0.090 0.000 0.838 286 K CB 0.000 32.556 32.500 0.094 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543