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_N 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 0.000 176.280 176.300 -0.033 0.000 2.045 7 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 7 D CB 0.000 40.801 40.800 0.002 0.000 0.688 8 T N 0.474 115.021 114.554 -0.011 0.000 2.971 8 T HA 0.191 4.541 4.350 -0.000 0.000 0.252 8 T C -0.812 173.911 174.700 0.037 0.000 1.022 8 T CA 0.639 62.736 62.100 -0.005 0.000 0.980 8 T CB -0.150 68.731 68.868 0.022 0.000 1.044 8 T HN 0.322 nan 8.240 nan 0.000 0.501 9 D N 1.813 122.243 120.400 0.050 0.000 2.264 9 D HA 0.442 5.082 4.640 -0.000 0.000 0.250 9 D C 0.054 176.380 176.300 0.043 0.000 1.113 9 D CA -0.468 53.601 54.000 0.115 0.000 0.871 9 D CB 0.779 41.646 40.800 0.112 0.000 1.167 9 D HN 0.319 nan 8.370 nan 0.000 0.447 10 L N 0.842 122.078 121.223 0.021 0.000 2.440 10 L HA 0.472 4.812 4.340 -0.000 0.000 0.262 10 L C 0.622 177.438 176.870 -0.090 0.000 1.072 10 L CA -1.216 53.552 54.840 -0.121 0.000 0.798 10 L CB 0.805 42.675 42.059 -0.315 0.000 1.307 10 L HN 0.272 nan 8.230 nan 0.000 0.475 11 K N 1.828 122.180 120.400 -0.079 0.000 2.484 11 K HA 0.462 4.782 4.320 -0.000 0.000 0.226 11 K C -1.280 175.274 176.600 -0.076 0.000 1.031 11 K CA -0.461 55.799 56.287 -0.045 0.000 1.026 11 K CB 0.889 33.398 32.500 0.014 0.000 1.412 11 K HN 0.234 nan 8.250 nan 0.000 0.492 12 L N 1.079 122.212 121.223 -0.150 0.000 2.456 12 L HA 0.399 4.739 4.340 -0.000 0.000 0.257 12 L C 0.038 176.842 176.870 -0.110 0.000 1.162 12 L CA -0.674 54.065 54.840 -0.168 0.000 0.808 12 L CB 0.776 42.686 42.059 -0.248 0.000 1.136 12 L HN 0.145 nan 8.230 nan 0.000 0.466 13 V N 0.336 120.166 119.914 -0.140 0.000 2.567 13 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 13 V C -0.353 175.642 176.094 -0.166 0.000 1.047 13 V CA -0.476 61.755 62.300 -0.115 0.000 0.880 13 V CB 1.721 33.503 31.823 -0.069 0.000 1.009 13 V HN 0.800 nan 8.190 nan 0.000 0.429 14 S N 4.079 119.709 115.700 -0.115 0.000 2.646 14 S HA 0.686 5.156 4.470 -0.000 0.000 0.276 14 S C -0.704 173.889 174.600 -0.013 0.000 1.222 14 S CA -0.223 57.921 58.200 -0.094 0.000 1.014 14 S CB 0.859 64.035 63.200 -0.040 0.000 0.991 14 S HN 0.945 nan 8.310 nan 0.000 0.533 15 H N 2.707 121.702 119.070 -0.126 0.000 3.267 15 H HA 0.164 4.720 4.556 -0.000 0.000 0.319 15 H C -1.114 174.219 175.328 0.009 0.000 1.191 15 H CA -0.728 55.289 56.048 -0.052 0.000 1.562 15 H CB 0.370 30.143 29.762 0.019 0.000 2.076 15 H HN 0.687 nan 8.280 nan 0.000 0.429 16 N N 3.849 122.589 118.700 0.067 0.000 2.440 16 N HA -0.041 4.699 4.740 -0.000 0.000 0.265 16 N C 0.893 176.256 175.510 -0.246 0.000 1.239 16 N CA 0.514 53.499 53.050 -0.109 0.000 0.909 16 N CB 1.205 39.630 38.487 -0.105 0.000 1.066 16 N HN 0.486 nan 8.380 nan 0.000 0.474 17 V N 2.717 122.480 119.914 -0.251 0.000 3.483 17 V HA 0.216 4.336 4.120 -0.000 0.000 0.301 17 V C 0.461 176.511 176.094 -0.072 0.000 1.389 17 V CA -0.456 61.677 62.300 -0.279 0.000 1.101 17 V CB -1.731 29.952 31.823 -0.233 0.000 0.971 17 V HN 0.689 nan 8.190 nan 0.000 0.434 18 Y N 1.709 121.886 120.300 -0.205 0.000 3.108 18 Y HA -0.271 4.279 4.550 0.000 0.000 0.208 18 Y C 0.401 176.206 175.900 -0.159 0.000 1.245 18 Y CA 0.612 58.616 58.100 -0.160 0.000 1.171 18 Y CB -1.235 37.154 38.460 -0.118 0.000 1.331 18 Y HN 0.518 nan 8.280 nan 0.000 0.534 19 M N 2.996 122.433 119.600 -0.272 0.000 3.028 19 M HA 0.264 4.744 4.480 -0.000 0.000 0.296 19 M C -0.024 176.161 176.300 -0.192 0.000 1.314 19 M CA -0.222 54.920 55.300 -0.263 0.000 1.383 19 M CB 0.014 32.485 32.600 -0.215 0.000 1.128 19 M HN 0.167 nan 8.290 nan 0.000 0.544 20 L N 0.730 121.741 121.223 -0.354 0.000 2.473 20 L HA 0.106 4.446 4.340 -0.000 0.000 0.268 20 L C 1.268 178.124 176.870 -0.023 0.000 1.215 20 L CA -0.057 54.655 54.840 -0.213 0.000 0.823 20 L CB 0.552 42.185 42.059 -0.710 0.000 1.099 20 L HN 0.543 nan 8.230 nan 0.000 0.483 21 S N 0.177 115.934 115.700 0.095 0.000 2.737 21 S HA -0.069 4.401 4.470 -0.000 0.000 0.315 21 S C 1.422 176.115 174.600 0.154 0.000 1.236 21 S CA -0.009 58.264 58.200 0.121 0.000 1.093 21 S CB 0.250 63.521 63.200 0.118 0.000 0.832 21 S HN 0.798 nan 8.310 nan 0.000 0.507 22 T N 2.863 117.463 114.554 0.076 0.000 2.977 22 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 22 T C 1.605 176.380 174.700 0.125 0.000 1.105 22 T CA 1.284 63.445 62.100 0.102 0.000 1.116 22 T CB -0.332 68.569 68.868 0.055 0.000 0.878 22 T HN 0.452 nan 8.240 nan 0.000 0.509 23 V N 0.848 120.819 119.914 0.094 0.000 2.379 23 V HA 0.018 4.138 4.120 -0.000 0.000 0.245 23 V C 2.412 178.511 176.094 0.009 0.000 1.044 23 V CA 1.217 63.551 62.300 0.056 0.000 1.036 23 V CB -0.521 31.325 31.823 0.038 0.000 0.664 23 V HN 0.383 nan 8.190 nan 0.000 0.453 24 L N -1.818 119.392 121.223 -0.022 0.000 2.375 24 L HA 0.144 4.484 4.340 -0.000 0.000 0.215 24 L C 0.112 176.691 176.870 -0.485 0.000 1.108 24 L CA 1.076 55.752 54.840 -0.273 0.000 0.830 24 L CB -0.270 41.550 42.059 -0.398 0.000 0.959 24 L HN 0.324 nan 8.230 nan 0.000 0.457 25 Y N -1.308 119.058 120.300 0.110 0.000 2.609 25 Y HA 0.342 4.892 4.550 -0.000 0.000 0.350 25 Y C -1.991 174.084 175.900 0.293 0.000 1.050 25 Y CA -1.671 56.569 58.100 0.233 0.000 1.290 25 Y CB 0.882 39.420 38.460 0.131 0.000 1.094 25 Y HN -0.080 nan 8.280 nan 0.000 0.583 26 P HA 0.066 nan 4.420 nan 0.000 0.232 26 P C 0.125 177.532 177.300 0.178 0.000 1.170 26 P CA 0.673 63.898 63.100 0.209 0.000 0.824 26 P CB 0.638 32.410 31.700 0.120 0.000 0.896 27 N N -0.500 118.256 118.700 0.093 0.000 3.025 27 N HA 0.120 4.860 4.740 -0.000 0.000 0.315 27 N C -0.691 174.629 175.510 -0.316 0.000 1.511 27 N CA -0.068 52.924 53.050 -0.096 0.000 1.097 27 N CB -0.568 37.815 38.487 -0.173 0.000 1.395 27 N HN 0.216 nan 8.380 nan 0.000 0.511 28 W N -0.893 120.439 121.300 0.054 0.000 2.499 28 W HA 0.298 4.958 4.660 -0.000 0.000 0.362 28 W C 1.219 177.761 176.519 0.038 0.000 0.945 28 W CA -0.713 56.655 57.345 0.039 0.000 1.721 28 W CB 0.347 29.825 29.460 0.029 0.000 1.156 28 W HN 0.254 nan 8.180 nan 0.000 0.547 29 G N 1.601 110.522 108.800 0.203 0.000 2.341 29 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.292 29 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.292 29 G C 0.899 175.887 174.900 0.147 0.000 1.021 29 G CA 0.877 46.082 45.100 0.175 0.000 0.905 29 G HN 0.300 nan 8.290 nan 0.000 0.508 30 Q N -1.425 118.419 119.800 0.073 0.000 2.152 30 Q HA -0.127 4.213 4.340 -0.000 0.000 0.206 30 Q C 2.126 178.054 176.000 -0.120 0.000 0.985 30 Q CA 2.308 58.062 55.803 -0.082 0.000 0.863 30 Q CB -0.265 28.319 28.738 -0.257 0.000 0.904 30 Q HN 0.803 nan 8.270 nan 0.000 0.422 31 Y N 0.394 120.729 120.300 0.058 0.000 2.109 31 Y HA -0.135 4.415 4.550 -0.000 0.000 0.285 31 Y C 2.017 177.943 175.900 0.044 0.000 1.131 31 Y CA 1.178 59.300 58.100 0.038 0.000 1.121 31 Y CB -0.261 38.220 38.460 0.036 0.000 0.987 31 Y HN -0.021 nan 8.280 nan 0.000 0.495 32 K N -0.033 120.506 120.400 0.231 0.000 2.113 32 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 32 K C 2.162 178.842 176.600 0.133 0.000 1.047 32 K CA 1.666 58.048 56.287 0.158 0.000 0.928 32 K CB -0.230 32.355 32.500 0.143 0.000 0.716 32 K HN 0.281 nan 8.250 nan 0.000 0.446 33 R N 0.021 120.595 120.500 0.123 0.000 2.119 33 R HA 0.020 4.360 4.340 -0.000 0.000 0.222 33 R C 2.356 178.708 176.300 0.087 0.000 1.088 33 R CA 0.854 57.022 56.100 0.114 0.000 0.984 33 R CB -0.154 30.217 30.300 0.117 0.000 0.884 33 R HN 0.172 nan 8.270 nan 0.000 0.447 34 A N 1.399 124.251 122.820 0.053 0.000 1.972 34 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 34 A C 1.409 179.020 177.584 0.046 0.000 1.169 34 A CA 1.708 53.754 52.037 0.016 0.000 0.635 34 A CB -0.258 18.733 19.000 -0.016 0.000 0.810 34 A HN 0.151 nan 8.150 nan 0.000 0.446 35 D N -0.031 120.415 120.400 0.075 0.000 2.103 35 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 35 D C 1.940 178.291 176.300 0.084 0.000 0.978 35 D CA 0.820 54.863 54.000 0.073 0.000 0.829 35 D CB -0.398 40.447 40.800 0.076 0.000 0.981 35 D HN 0.408 nan 8.370 nan 0.000 0.464 36 L N 0.658 121.946 121.223 0.108 0.000 2.081 36 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 36 L C 2.440 179.384 176.870 0.123 0.000 1.080 36 L CA 0.777 55.695 54.840 0.129 0.000 0.754 36 L CB -0.239 41.908 42.059 0.148 0.000 0.893 36 L HN 0.082 nan 8.230 nan 0.000 0.433 37 I N -0.684 119.958 120.570 0.121 0.000 2.202 37 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 37 I C 2.596 178.732 176.117 0.030 0.000 1.091 37 I CA 1.346 62.718 61.300 0.120 0.000 1.368 37 I CB -0.933 37.170 38.000 0.173 0.000 1.058 37 I HN 0.286 nan 8.210 nan 0.000 0.410 38 G N 0.209 109.036 108.800 0.045 0.000 2.462 38 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 38 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 38 G C 1.538 176.452 174.900 0.024 0.000 1.121 38 G CA 0.550 45.672 45.100 0.037 0.000 0.758 38 G HN 0.466 nan 8.290 nan 0.000 0.559 39 Q N 0.202 120.023 119.800 0.034 0.000 2.396 39 Q HA 0.139 4.479 4.340 -0.000 0.000 0.209 39 Q C 1.793 177.807 176.000 0.024 0.000 0.906 39 Q CA 0.228 56.056 55.803 0.042 0.000 0.927 39 Q CB 0.339 29.124 28.738 0.078 0.000 1.069 39 Q HN 0.510 nan 8.270 nan 0.000 0.523 40 S N -0.435 115.261 115.700 -0.007 0.000 2.580 40 S HA 0.040 4.510 4.470 -0.000 0.000 0.261 40 S C 0.993 175.557 174.600 -0.060 0.000 1.366 40 S CA -0.010 58.179 58.200 -0.020 0.000 0.996 40 S CB 1.119 64.269 63.200 -0.083 0.000 0.902 40 S HN 0.082 nan 8.310 nan 0.000 0.566 41 S N 0.622 116.325 115.700 0.005 0.000 2.404 41 S HA 0.021 4.491 4.470 -0.000 0.000 0.223 41 S C 1.610 176.218 174.600 0.013 0.000 1.040 41 S CA 0.803 59.014 58.200 0.019 0.000 0.957 41 S CB -0.807 62.429 63.200 0.059 0.000 0.826 41 S HN 0.898 nan 8.310 nan 0.000 0.491 42 Y N 1.317 121.633 120.300 0.026 0.000 2.315 42 Y HA -0.034 4.516 4.550 -0.000 0.000 0.288 42 Y C 1.904 177.822 175.900 0.030 0.000 1.154 42 Y CA 0.757 58.861 58.100 0.007 0.000 1.229 42 Y CB -0.480 37.958 38.460 -0.037 0.000 0.980 42 Y HN 0.198 nan 8.280 nan 0.000 0.540 43 I N 0.893 121.119 120.570 -0.573 0.000 2.928 43 I HA -0.001 4.169 4.170 -0.000 0.000 0.266 43 I C 0.499 176.633 176.117 0.028 0.000 1.234 43 I CA 0.158 61.256 61.300 -0.336 0.000 1.483 43 I CB -0.474 37.287 38.000 -0.399 0.000 1.097 43 I HN 0.100 nan 8.210 nan 0.000 0.455 44 K N 1.355 121.768 120.400 0.021 0.000 2.118 44 K HA 0.226 4.546 4.320 -0.000 0.000 0.264 44 K C 0.272 176.930 176.600 0.098 0.000 1.000 44 K CA -0.353 55.979 56.287 0.075 0.000 0.929 44 K CB 0.365 32.877 32.500 0.021 0.000 1.021 44 K HN 0.040 nan 8.250 nan 0.000 0.463 45 N N 1.164 119.906 118.700 0.069 0.000 2.776 45 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 45 N C -0.996 174.580 175.510 0.110 0.000 1.111 45 N CA 0.700 53.784 53.050 0.057 0.000 0.711 45 N CB -1.377 37.135 38.487 0.041 0.000 1.065 45 N HN 0.656 nan 8.380 nan 0.000 0.556 46 N N 0.158 118.989 118.700 0.219 0.000 2.671 46 N HA 0.325 5.065 4.740 -0.000 0.000 0.303 46 N C 0.650 176.352 175.510 0.321 0.000 1.277 46 N CA -0.400 52.787 53.050 0.229 0.000 0.933 46 N CB 0.915 39.514 38.487 0.186 0.000 1.190 46 N HN -0.104 nan 8.380 nan 0.000 0.600 47 D N -0.337 120.203 120.400 0.233 0.000 2.463 47 D HA 0.179 4.819 4.640 -0.000 0.000 0.237 47 D C -0.097 176.351 176.300 0.246 0.000 1.013 47 D CA 0.827 54.986 54.000 0.265 0.000 0.910 47 D CB 1.063 41.915 40.800 0.086 0.000 1.080 47 D HN 0.089 nan 8.370 nan 0.000 0.498 48 V N 1.114 121.056 119.914 0.047 0.000 2.888 48 V HA 0.398 4.518 4.120 -0.000 0.000 0.309 48 V C -0.597 175.347 176.094 -0.250 0.000 1.114 48 V CA -0.845 61.406 62.300 -0.083 0.000 0.940 48 V CB 3.108 34.853 31.823 -0.130 0.000 1.021 48 V HN -0.267 nan 8.190 nan 0.000 0.426 49 V N 5.166 124.846 119.914 -0.390 0.000 2.540 49 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 49 V C -0.422 175.394 176.094 -0.464 0.000 1.035 49 V CA -0.442 61.548 62.300 -0.516 0.000 0.873 49 V CB 1.990 33.340 31.823 -0.788 0.000 0.992 49 V HN 0.688 nan 8.190 nan 0.000 0.428 50 I N 4.915 125.234 120.570 -0.418 0.000 2.354 50 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 50 I C -0.832 175.063 176.117 -0.369 0.000 0.989 50 I CA -0.187 60.953 61.300 -0.267 0.000 1.188 50 I CB 1.255 39.191 38.000 -0.107 0.000 1.342 50 I HN 0.396 nan 8.210 nan 0.000 0.457 51 F N 4.571 124.514 119.950 -0.012 0.000 2.470 51 F HA 0.491 5.018 4.527 -0.000 0.000 0.329 51 F C 0.487 176.239 175.800 -0.080 0.000 1.072 51 F CA -0.493 57.480 58.000 -0.046 0.000 0.989 51 F CB 1.162 40.122 39.000 -0.066 0.000 1.193 51 F HN 0.410 nan 8.300 nan 0.000 0.481 52 N N 0.030 118.761 118.700 0.051 0.000 2.509 52 N HA 0.215 4.955 4.740 -0.000 0.000 0.280 52 N C -0.781 174.525 175.510 -0.340 0.000 1.306 52 N CA -0.716 52.243 53.050 -0.151 0.000 0.782 52 N CB 1.602 39.938 38.487 -0.252 0.000 1.493 52 N HN 0.597 nan 8.380 nan 0.000 0.498 53 E N -0.279 119.568 120.200 -0.587 0.000 2.325 53 E HA -0.242 4.108 4.350 -0.000 0.000 0.232 53 E C -0.628 175.436 176.600 -0.894 0.000 1.276 53 E CA 0.328 56.114 56.400 -1.024 0.000 0.717 53 E CB -1.004 28.451 29.700 -0.409 0.000 1.192 53 E HN 0.518 nan 8.360 nan 0.000 0.380 54 A N 0.323 122.732 122.820 -0.686 0.000 3.126 54 A HA 0.357 4.677 4.320 -0.000 0.000 0.268 54 A C 0.575 177.980 177.584 -0.297 0.000 1.605 54 A CA -0.350 51.449 52.037 -0.396 0.000 1.305 54 A CB -0.380 18.473 19.000 -0.244 0.000 1.160 54 A HN 0.227 nan 8.150 nan 0.000 0.609 55 F N 0.085 119.996 119.950 -0.064 0.000 2.179 55 F HA 0.038 4.565 4.527 -0.000 0.000 0.292 55 F C 1.184 176.957 175.800 -0.046 0.000 1.089 55 F CA 0.393 58.369 58.000 -0.040 0.000 1.295 55 F CB -0.490 38.480 39.000 -0.049 0.000 1.041 55 F HN 0.481 nan 8.300 nan 0.000 0.487 56 D N 0.556 121.014 120.400 0.097 0.000 2.417 56 D HA -0.015 4.625 4.640 -0.000 0.000 0.250 56 D C 1.100 177.403 176.300 0.005 0.000 1.166 56 D CA 0.150 54.166 54.000 0.026 0.000 0.881 56 D CB 0.474 41.232 40.800 -0.071 0.000 1.164 56 D HN -0.060 nan 8.370 nan 0.000 0.467 57 N N 3.151 121.874 118.700 0.039 0.000 2.069 57 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 57 N C 1.818 177.354 175.510 0.045 0.000 1.031 57 N CA 1.294 54.371 53.050 0.044 0.000 0.852 57 N CB -0.753 37.769 38.487 0.058 0.000 1.018 57 N HN 0.594 nan 8.380 nan 0.000 0.423 58 G N 0.837 109.686 108.800 0.081 0.000 2.552 58 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 58 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 58 G C 1.670 176.656 174.900 0.143 0.000 1.240 58 G CA 1.734 46.950 45.100 0.192 0.000 0.796 58 G HN 0.473 nan 8.290 nan 0.000 0.568 59 A N 0.223 122.968 122.820 -0.125 0.000 1.940 59 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 59 A C 2.665 180.175 177.584 -0.124 0.000 1.176 59 A CA 2.340 54.247 52.037 -0.218 0.000 0.631 59 A CB -0.797 17.915 19.000 -0.480 0.000 0.814 59 A HN 0.341 nan 8.150 nan 0.000 0.446 60 S N -0.494 115.138 115.700 -0.115 0.000 2.368 60 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 60 S C 1.813 176.353 174.600 -0.100 0.000 1.044 60 S CA 1.948 60.075 58.200 -0.121 0.000 1.062 60 S CB -0.443 62.718 63.200 -0.064 0.000 0.931 60 S HN 0.712 nan 8.310 nan 0.000 0.440 61 D N 0.328 120.707 120.400 -0.035 0.000 2.084 61 D HA -0.064 4.576 4.640 -0.000 0.000 0.196 61 D C 2.009 178.300 176.300 -0.014 0.000 0.985 61 D CA 1.059 55.048 54.000 -0.018 0.000 0.826 61 D CB -0.179 40.631 40.800 0.017 0.000 0.978 61 D HN 0.085 nan 8.370 nan 0.000 0.456 62 K N 0.179 120.595 120.400 0.027 0.000 2.077 62 K HA -0.180 4.140 4.320 -0.000 0.000 0.213 62 K C 1.927 178.518 176.600 -0.015 0.000 1.051 62 K CA 1.032 57.345 56.287 0.044 0.000 0.929 62 K CB -0.789 31.794 32.500 0.140 0.000 0.715 62 K HN 0.170 nan 8.250 nan 0.000 0.451 63 L N 0.485 121.659 121.223 -0.083 0.000 1.961 63 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 63 L C 2.031 178.808 176.870 -0.155 0.000 1.075 63 L CA 1.680 56.420 54.840 -0.167 0.000 0.749 63 L CB -0.857 40.992 42.059 -0.351 0.000 0.890 63 L HN 0.296 nan 8.230 nan 0.000 0.433 64 L N -0.643 120.472 121.223 -0.181 0.000 2.137 64 L HA -0.292 4.048 4.340 -0.000 0.000 0.213 64 L C 2.722 179.580 176.870 -0.020 0.000 1.085 64 L CA 1.596 56.382 54.840 -0.089 0.000 0.760 64 L CB -0.829 41.186 42.059 -0.073 0.000 0.893 64 L HN 0.486 nan 8.230 nan 0.000 0.434 65 S N 0.048 115.733 115.700 -0.024 0.000 2.345 65 S HA -0.148 4.322 4.470 -0.000 0.000 0.220 65 S C 1.768 176.376 174.600 0.013 0.000 1.031 65 S CA 1.471 59.668 58.200 -0.004 0.000 0.996 65 S CB -0.154 63.043 63.200 -0.005 0.000 0.882 65 S HN 0.455 nan 8.310 nan 0.000 0.445 66 N N 1.474 120.182 118.700 0.013 0.000 2.091 66 N HA -0.118 4.622 4.740 -0.000 0.000 0.193 66 N C 1.531 177.077 175.510 0.060 0.000 1.021 66 N CA 1.762 54.830 53.050 0.029 0.000 0.862 66 N CB -0.811 37.693 38.487 0.028 0.000 1.018 66 N HN 0.559 nan 8.380 nan 0.000 0.429 67 V N -1.930 118.042 119.914 0.096 0.000 3.577 67 V HA 0.254 4.374 4.120 -0.000 0.000 0.294 67 V C 1.683 177.902 176.094 0.208 0.000 1.317 67 V CA 0.238 62.657 62.300 0.198 0.000 1.169 67 V CB -0.384 31.609 31.823 0.283 0.000 1.011 67 V HN 0.054 nan 8.190 nan 0.000 0.426 68 K N 0.848 121.309 120.400 0.103 0.000 2.155 68 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 68 K C 2.106 178.725 176.600 0.032 0.000 1.052 68 K CA 1.014 57.342 56.287 0.068 0.000 0.948 68 K CB -0.010 32.500 32.500 0.016 0.000 0.728 68 K HN 0.485 nan 8.250 nan 0.000 0.448 69 K N 0.524 120.932 120.400 0.013 0.000 2.009 69 K HA -0.233 4.087 4.320 -0.000 0.000 0.210 69 K C 2.079 178.636 176.600 -0.072 0.000 1.049 69 K CA 1.917 58.186 56.287 -0.029 0.000 0.929 69 K CB -0.073 32.410 32.500 -0.028 0.000 0.714 69 K HN 0.318 nan 8.250 nan 0.000 0.440 70 E N -0.400 119.732 120.200 -0.113 0.000 2.190 70 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 70 E C -0.247 176.061 176.600 -0.488 0.000 0.978 70 E CA 0.388 56.581 56.400 -0.345 0.000 0.839 70 E CB 0.346 29.747 29.700 -0.499 0.000 0.787 70 E HN 0.240 nan 8.360 nan 0.000 0.473 71 Y N -0.224 120.103 120.300 0.044 0.000 2.837 71 Y HA 0.312 4.862 4.550 -0.000 0.000 0.356 71 Y C -2.124 173.826 175.900 0.084 0.000 1.035 71 Y CA -2.493 55.659 58.100 0.086 0.000 1.165 71 Y CB 1.224 39.739 38.460 0.092 0.000 1.147 71 Y HN 0.106 nan 8.280 nan 0.000 0.628 72 P HA -0.163 nan 4.420 nan 0.000 0.216 72 P C -0.451 176.786 177.300 -0.105 0.000 1.153 72 P CA 1.484 64.550 63.100 -0.055 0.000 0.848 72 P CB 0.105 31.657 31.700 -0.247 0.000 0.787 73 Y N 0.359 120.691 120.300 0.054 0.000 2.486 73 Y HA 0.271 4.821 4.550 -0.000 0.000 0.348 73 Y C 1.108 177.033 175.900 0.041 0.000 1.000 73 Y CA -0.277 57.845 58.100 0.037 0.000 1.253 73 Y CB 0.018 38.502 38.460 0.041 0.000 1.140 73 Y HN -0.000 nan 8.280 nan 0.000 0.526 74 Q N 1.208 121.065 119.800 0.096 0.000 2.496 74 Q HA 0.590 4.930 4.340 -0.000 0.000 0.286 74 Q C -0.500 175.478 176.000 -0.037 0.000 1.103 74 Q CA -1.234 54.598 55.803 0.049 0.000 0.813 74 Q CB 2.433 31.186 28.738 0.026 0.000 1.444 74 Q HN 0.684 nan 8.270 nan 0.000 0.443 75 T N -2.537 111.973 114.554 -0.073 0.000 2.949 75 T HA 0.684 5.034 4.350 -0.000 0.000 0.287 75 T C -2.492 172.003 174.700 -0.340 0.000 1.034 75 T CA -1.994 59.940 62.100 -0.277 0.000 1.018 75 T CB 1.237 70.012 68.868 -0.156 0.000 1.135 75 T HN 0.200 nan 8.240 nan 0.000 0.532 76 P HA 0.361 nan 4.420 nan 0.000 0.277 76 P C -0.729 176.607 177.300 0.061 0.000 1.276 76 P CA -0.729 62.156 63.100 -0.358 0.000 0.788 76 P CB 0.231 31.576 31.700 -0.593 0.000 1.114 77 V N 1.447 121.475 119.914 0.190 0.000 2.461 77 V HA 0.047 4.167 4.120 -0.000 0.000 0.275 77 V C 0.586 176.944 176.094 0.439 0.000 1.047 77 V CA -0.581 61.881 62.300 0.270 0.000 0.955 77 V CB 0.430 32.343 31.823 0.149 0.000 0.988 77 V HN 0.395 nan 8.190 nan 0.000 0.471 78 L N 6.131 127.592 121.223 0.398 0.000 2.678 78 L HA 0.278 4.618 4.340 -0.000 0.000 0.285 78 L C 1.257 178.209 176.870 0.138 0.000 1.233 78 L CA 1.767 56.711 54.840 0.174 0.000 0.920 78 L CB -0.378 41.697 42.059 0.026 0.000 1.176 78 L HN 1.047 nan 8.230 nan 0.000 0.495 79 G N 3.368 112.217 108.800 0.082 0.000 2.155 79 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.257 79 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.257 79 G C 1.194 176.224 174.900 0.215 0.000 0.983 79 G CA 0.801 45.988 45.100 0.144 0.000 0.676 79 G HN 0.889 nan 8.290 nan 0.000 0.528 80 R N 0.452 121.127 120.500 0.292 0.000 2.057 80 R HA 0.328 4.668 4.340 -0.000 0.000 0.224 80 R C 1.593 178.067 176.300 0.290 0.000 1.136 80 R CA 1.803 58.047 56.100 0.239 0.000 0.968 80 R CB 0.001 30.426 30.300 0.208 0.000 0.863 80 R HN 0.879 nan 8.270 nan 0.000 0.433 81 S N -1.984 113.937 115.700 0.368 0.000 2.671 81 S HA 0.161 4.631 4.470 -0.000 0.000 0.277 81 S C -0.188 174.570 174.600 0.262 0.000 1.165 81 S CA -0.968 57.423 58.200 0.318 0.000 0.822 81 S CB 1.750 65.067 63.200 0.196 0.000 1.150 81 S HN 0.257 nan 8.310 nan 0.000 0.479 82 Q N 0.646 120.479 119.800 0.055 0.000 2.360 82 Q HA 0.241 4.581 4.340 -0.000 0.000 0.202 82 Q C -0.119 175.964 176.000 0.138 0.000 0.915 82 Q CA 0.085 55.854 55.803 -0.057 0.000 0.943 82 Q CB 0.254 28.830 28.738 -0.271 0.000 1.064 82 Q HN 0.661 nan 8.270 nan 0.000 0.511 83 S N -0.247 115.537 115.700 0.139 0.000 2.585 83 S HA 0.524 4.994 4.470 -0.000 0.000 0.277 83 S C 1.031 175.615 174.600 -0.027 0.000 1.241 83 S CA -0.040 58.196 58.200 0.060 0.000 1.041 83 S CB 1.481 64.696 63.200 0.026 0.000 0.987 83 S HN 0.483 nan 8.310 nan 0.000 0.512 84 G N 0.687 109.442 108.800 -0.076 0.000 2.176 84 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.253 84 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.253 84 G C -0.371 174.348 174.900 -0.301 0.000 0.979 84 G CA -0.361 44.605 45.100 -0.223 0.000 0.641 84 G HN 0.648 nan 8.290 nan 0.000 0.530 85 W N 0.815 122.112 121.300 -0.005 0.000 2.433 85 W HA 0.629 5.289 4.660 -0.000 0.000 0.315 85 W C 0.710 177.236 176.519 0.010 0.000 1.087 85 W CA -0.764 56.582 57.345 0.001 0.000 1.205 85 W CB 1.135 30.575 29.460 -0.033 0.000 1.288 85 W HN -0.080 nan 8.180 nan 0.000 0.504 86 D N 1.403 121.981 120.400 0.298 0.000 2.263 86 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 86 D C 0.233 176.637 176.300 0.173 0.000 0.971 86 D CA 1.451 55.571 54.000 0.200 0.000 0.867 86 D CB 0.342 41.262 40.800 0.200 0.000 0.929 86 D HN 0.248 nan 8.370 nan 0.000 0.492 87 K N -1.357 119.157 120.400 0.191 0.000 2.589 87 K HA 0.220 4.540 4.320 -0.000 0.000 0.265 87 K C -1.713 174.883 176.600 -0.006 0.000 0.935 87 K CA -0.398 55.945 56.287 0.094 0.000 0.850 87 K CB 1.781 34.353 32.500 0.119 0.000 1.372 87 K HN -0.286 nan 8.250 nan 0.000 0.420 88 T N 3.029 117.525 114.554 -0.096 0.000 3.009 88 T HA 0.235 4.585 4.350 -0.000 0.000 0.346 88 T C -1.055 173.513 174.700 -0.221 0.000 1.092 88 T CA -0.803 61.148 62.100 -0.249 0.000 1.080 88 T CB 0.587 69.240 68.868 -0.357 0.000 1.037 88 T HN 0.570 nan 8.240 nan 0.000 0.487 89 E N 1.871 121.919 120.200 -0.254 0.000 2.299 89 E HA 0.807 5.157 4.350 -0.000 0.000 0.260 89 E C 0.403 176.664 176.600 -0.566 0.000 0.944 89 E CA -1.305 54.936 56.400 -0.265 0.000 0.815 89 E CB 1.790 31.437 29.700 -0.089 0.000 1.252 89 E HN 0.700 nan 8.360 nan 0.000 0.418 90 G N 0.402 108.890 108.800 -0.519 0.000 2.660 90 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 90 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 90 G C -0.319 174.437 174.900 -0.239 0.000 1.345 90 G CA -0.215 44.542 45.100 -0.571 0.000 0.877 90 G HN 0.467 nan 8.290 nan 0.000 0.549 91 S N 0.525 116.137 115.700 -0.147 0.000 3.811 91 S HA 0.288 4.758 4.470 -0.000 0.000 0.205 91 S C 0.192 174.761 174.600 -0.052 0.000 1.445 91 S CA 0.077 58.242 58.200 -0.058 0.000 1.097 91 S CB -0.431 62.758 63.200 -0.019 0.000 1.350 91 S HN 0.735 nan 8.310 nan 0.000 0.471 92 Y N 2.391 122.591 120.300 -0.167 0.000 2.632 92 Y HA 0.238 4.788 4.550 -0.000 0.000 0.329 92 Y C 0.424 176.271 175.900 -0.089 0.000 1.174 92 Y CA 0.318 58.330 58.100 -0.148 0.000 1.469 92 Y CB 0.338 38.693 38.460 -0.175 0.000 1.242 92 Y HN 0.279 nan 8.280 nan 0.000 0.540 93 S N 3.424 118.715 115.700 -0.682 0.000 2.513 93 S HA 0.387 4.857 4.470 -0.000 0.000 0.299 93 S C 0.275 174.492 174.600 -0.639 0.000 1.087 93 S CA -0.555 57.377 58.200 -0.446 0.000 1.012 93 S CB 1.715 64.770 63.200 -0.243 0.000 1.044 93 S HN 0.821 nan 8.310 nan 0.000 0.485 94 S N 1.564 117.115 115.700 -0.249 0.000 2.458 94 S HA -0.005 4.465 4.470 -0.000 0.000 0.223 94 S C 1.657 176.195 174.600 -0.102 0.000 1.019 94 S CA 1.048 59.177 58.200 -0.118 0.000 0.937 94 S CB -0.044 63.192 63.200 0.060 0.000 0.788 94 S HN 0.938 nan 8.310 nan 0.000 0.511 95 T N 0.900 115.394 114.554 -0.100 0.000 3.272 95 T HA 0.279 4.629 4.350 -0.000 0.000 0.250 95 T C 0.396 175.041 174.700 -0.090 0.000 1.082 95 T CA -0.345 61.712 62.100 -0.073 0.000 0.968 95 T CB -0.807 68.030 68.868 -0.052 0.000 1.015 95 T HN 0.135 nan 8.240 nan 0.000 0.563 96 V N -1.847 117.992 119.914 -0.124 0.000 2.837 96 V HA 0.895 5.015 4.120 -0.000 0.000 0.310 96 V C 1.693 177.724 176.094 -0.105 0.000 1.059 96 V CA -0.673 61.554 62.300 -0.121 0.000 1.004 96 V CB 0.571 32.307 31.823 -0.145 0.000 1.045 96 V HN 0.191 nan 8.190 nan 0.000 0.465 97 A N 1.188 123.943 122.820 -0.108 0.000 1.841 97 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 97 A C 1.165 178.692 177.584 -0.094 0.000 1.195 97 A CA 1.815 53.790 52.037 -0.103 0.000 0.611 97 A CB -0.434 18.488 19.000 -0.130 0.000 0.835 97 A HN 1.001 nan 8.150 nan 0.000 0.443 98 E N -0.842 119.286 120.200 -0.120 0.000 2.339 98 E HA 0.451 4.801 4.350 -0.000 0.000 0.262 98 E C -0.982 175.595 176.600 -0.039 0.000 0.934 98 E CA -0.379 55.958 56.400 -0.106 0.000 0.802 98 E CB 1.323 30.855 29.700 -0.282 0.000 1.275 98 E HN 0.478 nan 8.360 nan 0.000 0.427 99 D N -0.329 120.122 120.400 0.085 0.000 2.469 99 D HA 0.303 4.943 4.640 -0.000 0.000 0.278 99 D C 1.032 177.486 176.300 0.257 0.000 1.231 99 D CA -0.263 53.823 54.000 0.143 0.000 1.075 99 D CB 0.005 40.917 40.800 0.187 0.000 1.121 99 D HN 0.457 nan 8.370 nan 0.000 0.571 100 G N -2.538 106.401 108.800 0.230 0.000 2.712 100 G HA2 0.297 4.257 3.960 -0.000 0.000 0.212 100 G HA3 0.297 4.257 3.960 -0.000 0.000 0.212 100 G C 1.206 176.298 174.900 0.320 0.000 1.142 100 G CA 0.031 45.287 45.100 0.259 0.000 0.789 100 G HN 1.074 nan 8.290 nan 0.000 0.535 101 G N -0.950 107.977 108.800 0.212 0.000 2.225 101 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.267 101 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.267 101 G C 0.022 174.854 174.900 -0.115 0.000 1.024 101 G CA 0.436 45.401 45.100 -0.226 0.000 0.784 101 G HN 0.791 nan 8.290 nan 0.000 0.507 102 V N -0.110 119.842 119.914 0.063 0.000 2.448 102 V HA 0.890 5.010 4.120 -0.000 0.000 0.295 102 V C 0.382 176.581 176.094 0.175 0.000 1.025 102 V CA -0.047 62.323 62.300 0.116 0.000 0.859 102 V CB 1.577 33.487 31.823 0.144 0.000 0.988 102 V HN 1.325 nan 8.190 nan 0.000 0.431 103 A N 5.507 128.448 122.820 0.201 0.000 2.556 103 A HA 0.942 5.262 4.320 -0.000 0.000 0.294 103 A C -1.312 176.407 177.584 0.224 0.000 1.091 103 A CA -0.557 51.618 52.037 0.231 0.000 0.704 103 A CB 1.612 20.726 19.000 0.189 0.000 1.300 103 A HN 0.700 nan 8.150 nan 0.000 0.406 104 I N 1.626 122.303 120.570 0.179 0.000 2.436 104 I HA 0.532 4.702 4.170 -0.000 0.000 0.289 104 I C -0.092 176.083 176.117 0.097 0.000 1.010 104 I CA -0.987 60.375 61.300 0.104 0.000 1.098 104 I CB 1.959 40.009 38.000 0.083 0.000 1.266 104 I HN 0.636 nan 8.210 nan 0.000 0.434 105 V N 2.300 122.250 119.914 0.061 0.000 3.096 105 V HA 0.901 5.021 4.120 -0.000 0.000 0.319 105 V C -0.332 175.806 176.094 0.074 0.000 1.103 105 V CA -0.449 61.907 62.300 0.093 0.000 1.016 105 V CB 1.916 33.814 31.823 0.125 0.000 1.090 105 V HN 0.780 nan 8.190 nan 0.000 0.449 106 S N -0.000 115.840 115.700 0.235 0.000 2.542 106 S HA 0.401 4.871 4.470 -0.000 0.000 0.276 106 S C 0.132 174.986 174.600 0.424 0.000 1.148 106 S CA -0.136 58.241 58.200 0.296 0.000 0.886 106 S CB 2.009 65.306 63.200 0.162 0.000 1.109 106 S HN 1.080 nan 8.310 nan 0.000 0.458 107 K N 2.291 122.948 120.400 0.428 0.000 2.097 107 K HA 0.111 4.431 4.320 -0.000 0.000 0.205 107 K C -0.257 176.315 176.600 -0.048 0.000 1.050 107 K CA 1.237 57.614 56.287 0.151 0.000 0.938 107 K CB -0.075 32.448 32.500 0.039 0.000 0.718 107 K HN 0.662 nan 8.250 nan 0.000 0.442 108 Y N 0.410 120.633 120.300 -0.127 0.000 2.488 108 Y HA 0.325 4.875 4.550 -0.000 0.000 0.325 108 Y C -2.116 173.319 175.900 -0.775 0.000 1.204 108 Y CA -3.384 54.496 58.100 -0.367 0.000 1.229 108 Y CB 0.714 39.045 38.460 -0.215 0.000 1.274 108 Y HN -0.057 nan 8.280 nan 0.000 0.493 109 P HA 0.049 nan 4.420 nan 0.000 0.268 109 P C -0.710 176.404 177.300 -0.309 0.000 1.204 109 P CA 0.403 62.898 63.100 -1.010 0.000 0.768 109 P CB 0.402 31.849 31.700 -0.422 0.000 0.842 110 I N 4.070 124.603 120.570 -0.060 0.000 2.291 110 I HA 0.131 4.301 4.170 -0.000 0.000 0.292 110 I C 1.439 177.579 176.117 0.040 0.000 1.064 110 I CA -0.099 61.210 61.300 0.014 0.000 1.269 110 I CB 0.585 38.634 38.000 0.081 0.000 1.418 110 I HN 0.308 nan 8.210 nan 0.000 0.485 111 K N 4.061 124.466 120.400 0.009 0.000 2.296 111 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 111 K C 0.468 177.117 176.600 0.082 0.000 1.048 111 K CA 0.771 57.083 56.287 0.042 0.000 0.966 111 K CB 0.351 32.866 32.500 0.026 0.000 0.754 111 K HN 0.554 nan 8.250 nan 0.000 0.466 112 E N 0.996 121.253 120.200 0.094 0.000 2.321 112 E HA 0.117 4.466 4.350 -0.000 0.000 0.281 112 E C -1.838 174.875 176.600 0.187 0.000 0.910 112 E CA -0.721 55.783 56.400 0.173 0.000 0.770 112 E CB 1.335 31.196 29.700 0.269 0.000 1.225 112 E HN -0.040 nan 8.360 nan 0.000 0.417 113 K N 4.832 125.382 120.400 0.250 0.000 2.426 113 K HA 0.615 4.934 4.320 -0.000 0.000 0.254 113 K C -0.784 176.132 176.600 0.527 0.000 0.936 113 K CA -0.766 55.730 56.287 0.350 0.000 0.801 113 K CB 1.596 34.246 32.500 0.251 0.000 1.139 113 K HN 0.350 nan 8.250 nan 0.000 0.424 114 I N 2.844 123.738 120.570 0.541 0.000 2.619 114 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 114 I C -0.553 175.509 176.117 -0.092 0.000 1.100 114 I CA -0.963 60.529 61.300 0.319 0.000 1.043 114 I CB 2.551 40.792 38.000 0.402 0.000 1.239 114 I HN 0.741 nan 8.210 nan 0.000 0.420 115 Q N 5.207 124.659 119.800 -0.579 0.000 2.248 115 Q HA 0.560 4.900 4.340 -0.000 0.000 0.263 115 Q C -1.166 174.402 176.000 -0.721 0.000 1.007 115 Q CA -0.737 54.502 55.803 -0.940 0.000 0.877 115 Q CB 2.846 30.605 28.738 -1.633 0.000 1.315 115 Q HN 0.577 nan 8.270 nan 0.000 0.454 116 H N 0.954 119.417 119.070 -1.012 0.000 3.017 116 H HA 0.337 4.893 4.556 -0.000 0.000 0.340 116 H C -1.865 172.956 175.328 -0.846 0.000 1.014 116 H CA -0.478 54.977 56.048 -0.988 0.000 1.341 116 H CB 1.817 30.551 29.762 -1.713 0.000 1.739 116 H HN 0.559 nan 8.280 nan 0.000 0.506 117 V N 6.526 126.124 119.914 -0.526 0.000 2.432 117 V HA 0.146 4.266 4.120 -0.000 0.000 0.275 117 V C 0.259 176.270 176.094 -0.139 0.000 1.043 117 V CA -0.500 61.602 62.300 -0.330 0.000 0.925 117 V CB 0.268 31.976 31.823 -0.191 0.000 0.985 117 V HN 0.461 nan 8.190 nan 0.000 0.466 118 F N 3.897 123.913 119.950 0.111 0.000 2.602 118 F HA 0.120 4.647 4.527 -0.000 0.000 0.367 118 F C 1.572 177.418 175.800 0.077 0.000 1.126 118 F CA 0.010 58.108 58.000 0.164 0.000 1.321 118 F CB 0.260 39.332 39.000 0.120 0.000 1.094 118 F HN 0.498 nan 8.300 nan 0.000 0.594 119 K N 0.694 121.278 120.400 0.306 0.000 2.167 119 K HA 0.019 4.338 4.320 -0.000 0.000 0.203 119 K C 0.416 177.089 176.600 0.123 0.000 1.052 119 K CA 0.787 57.166 56.287 0.155 0.000 0.956 119 K CB -0.026 32.554 32.500 0.134 0.000 0.735 119 K HN 0.505 nan 8.250 nan 0.000 0.451 120 S N 0.346 116.124 115.700 0.130 0.000 2.585 120 S HA 0.574 5.044 4.470 -0.000 0.000 0.277 120 S C 0.051 174.698 174.600 0.078 0.000 1.241 120 S CA -0.861 57.382 58.200 0.072 0.000 1.041 120 S CB 1.930 65.139 63.200 0.015 0.000 0.987 120 S HN 0.337 nan 8.310 nan 0.000 0.512 121 G N -0.074 108.766 108.800 0.067 0.000 2.761 121 G HA2 0.467 4.426 3.960 -0.000 0.000 0.296 121 G HA3 0.467 4.426 3.960 -0.000 0.000 0.296 121 G C -1.116 173.830 174.900 0.076 0.000 1.416 121 G CA -0.516 44.625 45.100 0.068 0.000 1.105 121 G HN 0.861 nan 8.290 nan 0.000 0.565 122 c N 1.358 120.005 118.600 0.078 0.000 2.382 122 c HA 0.831 5.401 4.570 -0.000 0.000 0.363 122 c C 1.578 175.723 174.090 0.092 0.000 1.213 122 c CA 0.583 56.972 56.329 0.100 0.000 2.363 122 c CB 0.214 42.789 42.510 0.108 0.000 2.397 122 c HN 1.187 nan 8.230 nan 0.000 0.573 123 G N 2.279 111.138 108.800 0.098 0.000 2.583 123 G HA2 0.172 4.132 3.960 -0.000 0.000 0.230 123 G HA3 0.172 4.132 3.960 -0.000 0.000 0.230 123 G C 0.346 175.404 174.900 0.265 0.000 1.249 123 G CA 0.829 46.020 45.100 0.151 0.000 0.857 123 G HN 1.108 nan 8.290 nan 0.000 0.569 124 F N -0.606 119.338 119.950 -0.011 0.000 2.597 124 F HA -0.285 4.242 4.527 0.000 0.000 0.617 124 F C 1.758 177.539 175.800 -0.032 0.000 0.497 124 F CA 2.265 60.256 58.000 -0.015 0.000 0.788 124 F CB -0.736 38.264 39.000 -0.001 0.000 1.646 124 F HN 0.549 nan 8.300 nan 0.000 0.258 125 D N -0.355 120.137 120.400 0.154 0.000 2.354 125 D HA 0.022 4.662 4.640 -0.000 0.000 0.209 125 D C 1.721 178.038 176.300 0.029 0.000 1.015 125 D CA 1.072 55.110 54.000 0.064 0.000 0.867 125 D CB -0.224 40.613 40.800 0.060 0.000 0.933 125 D HN 0.514 nan 8.370 nan 0.000 0.520 126 N N 0.002 118.721 118.700 0.033 0.000 2.325 126 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 126 N C 0.297 175.794 175.510 -0.022 0.000 1.088 126 N CA 0.217 53.279 53.050 0.020 0.000 0.879 126 N CB 0.030 38.540 38.487 0.039 0.000 0.983 126 N HN -0.144 nan 8.380 nan 0.000 0.471 127 D N 1.192 121.560 120.400 -0.054 0.000 2.977 127 D HA 0.073 4.713 4.640 -0.000 0.000 0.241 127 D C -0.661 175.575 176.300 -0.107 0.000 1.206 127 D CA 0.012 53.954 54.000 -0.096 0.000 0.902 127 D CB -0.551 40.161 40.800 -0.147 0.000 1.131 127 D HN 0.401 nan 8.370 nan 0.000 0.447 128 S N -0.581 115.070 115.700 -0.081 0.000 2.615 128 S HA 0.302 4.772 4.470 -0.000 0.000 0.268 128 S C -0.432 174.133 174.600 -0.058 0.000 1.146 128 S CA -1.052 57.098 58.200 -0.083 0.000 0.818 128 S CB 0.726 63.873 63.200 -0.088 0.000 1.111 128 S HN -0.039 nan 8.310 nan 0.000 0.465 129 N N 1.220 119.883 118.700 -0.061 0.000 2.758 129 N HA 0.254 4.994 4.740 -0.000 0.000 0.293 129 N C -0.661 174.835 175.510 -0.022 0.000 1.273 129 N CA -0.129 52.872 53.050 -0.083 0.000 1.022 129 N CB -0.007 38.388 38.487 -0.153 0.000 1.334 129 N HN 0.488 nan 8.380 nan 0.000 0.519 130 K N -0.046 120.388 120.400 0.056 0.000 2.485 130 K HA 0.314 4.634 4.320 -0.000 0.000 0.277 130 K C 0.894 177.465 176.600 -0.048 0.000 0.990 130 K CA 0.186 56.547 56.287 0.122 0.000 0.994 130 K CB 0.612 33.241 32.500 0.214 0.000 0.906 130 K HN 0.332 nan 8.250 nan 0.000 0.488 131 G N 1.556 110.161 108.800 -0.326 0.000 2.435 131 G HA2 0.380 4.340 3.960 -0.000 0.000 0.228 131 G HA3 0.380 4.340 3.960 -0.000 0.000 0.228 131 G C -1.823 172.701 174.900 -0.626 0.000 1.198 131 G CA -0.775 43.555 45.100 -1.283 0.000 0.948 131 G HN 0.547 nan 8.290 nan 0.000 0.487 132 F N -0.953 118.641 119.950 -0.593 0.000 2.613 132 F HA 0.854 5.381 4.527 -0.000 0.000 0.310 132 F C -0.994 174.670 175.800 -0.227 0.000 1.085 132 F CA -1.472 56.366 58.000 -0.270 0.000 0.945 132 F CB 1.909 40.791 39.000 -0.197 0.000 1.298 132 F HN 0.410 nan 8.300 nan 0.000 0.455 133 V N 2.758 122.738 119.914 0.109 0.000 2.459 133 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 133 V C -1.286 174.979 176.094 0.286 0.000 1.029 133 V CA -0.770 61.580 62.300 0.083 0.000 0.874 133 V CB 1.392 33.339 31.823 0.206 0.000 0.985 133 V HN 0.844 nan 8.190 nan 0.000 0.438 134 Y N 4.123 124.519 120.300 0.161 0.000 2.360 134 Y HA 0.719 5.269 4.550 -0.000 0.000 0.337 134 Y C 0.171 176.241 175.900 0.284 0.000 1.039 134 Y CA -0.415 57.844 58.100 0.265 0.000 1.109 134 Y CB 1.917 40.587 38.460 0.350 0.000 1.201 134 Y HN 0.736 nan 8.280 nan 0.000 0.458 135 T N 3.879 118.085 114.554 -0.579 0.000 2.881 135 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 135 T C -1.295 172.988 174.700 -0.695 0.000 1.000 135 T CA -1.159 60.647 62.100 -0.489 0.000 0.978 135 T CB 1.501 70.287 68.868 -0.136 0.000 0.997 135 T HN 0.760 nan 8.240 nan 0.000 0.443 136 K N 3.963 124.084 120.400 -0.464 0.000 2.234 136 K HA 0.593 4.913 4.320 -0.000 0.000 0.277 136 K C -1.013 175.454 176.600 -0.222 0.000 1.038 136 K CA -0.803 55.302 56.287 -0.304 0.000 0.888 136 K CB 0.557 33.064 32.500 0.012 0.000 1.091 136 K HN 0.691 nan 8.250 nan 0.000 0.467 137 I N 2.968 123.375 120.570 -0.271 0.000 2.530 137 I HA 0.214 4.384 4.170 -0.000 0.000 0.297 137 I C -0.469 175.543 176.117 -0.175 0.000 1.011 137 I CA -0.850 60.342 61.300 -0.179 0.000 1.107 137 I CB 2.117 40.025 38.000 -0.153 0.000 1.285 137 I HN 0.670 nan 8.210 nan 0.000 0.436 138 E N 6.486 126.612 120.200 -0.124 0.000 2.073 138 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 138 E C -0.953 175.606 176.600 -0.069 0.000 0.917 138 E CA -0.717 55.628 56.400 -0.091 0.000 0.757 138 E CB 1.074 30.744 29.700 -0.050 0.000 1.111 138 E HN 0.446 nan 8.360 nan 0.000 0.410 139 K N 4.503 124.819 120.400 -0.140 0.000 2.358 139 K HA 0.264 4.584 4.320 -0.000 0.000 0.260 139 K C -0.682 175.865 176.600 -0.088 0.000 0.956 139 K CA -0.390 55.762 56.287 -0.225 0.000 0.834 139 K CB 0.494 32.578 32.500 -0.694 0.000 1.102 139 K HN 0.711 nan 8.250 nan 0.000 0.431 140 N N 3.571 122.294 118.700 0.039 0.000 2.725 140 N HA -0.266 4.474 4.740 -0.000 0.000 0.251 140 N C 0.523 176.040 175.510 0.012 0.000 1.031 140 N CA 0.457 53.529 53.050 0.037 0.000 0.720 140 N CB -0.886 37.614 38.487 0.021 0.000 0.930 140 N HN 1.100 nan 8.380 nan 0.000 0.543 141 G N -0.926 107.881 108.800 0.013 0.000 2.347 141 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.247 141 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.247 141 G C 0.175 175.076 174.900 0.001 0.000 1.037 141 G CA 0.975 46.080 45.100 0.009 0.000 0.622 141 G HN 0.460 nan 8.290 nan 0.000 0.521 142 K N 0.741 121.134 120.400 -0.011 0.000 2.118 142 K HA 0.445 4.765 4.320 -0.000 0.000 0.264 142 K C -0.054 176.527 176.600 -0.032 0.000 1.000 142 K CA -0.501 55.780 56.287 -0.009 0.000 0.929 142 K CB 0.738 33.234 32.500 -0.006 0.000 1.021 142 K HN 0.327 nan 8.250 nan 0.000 0.463 143 N N 0.407 119.099 118.700 -0.013 0.000 2.456 143 N HA 0.326 5.066 4.740 -0.000 0.000 0.288 143 N C -1.403 174.054 175.510 -0.089 0.000 1.059 143 N CA -0.500 52.507 53.050 -0.072 0.000 0.946 143 N CB 1.630 40.107 38.487 -0.016 0.000 1.150 143 N HN 0.090 nan 8.380 nan 0.000 0.479 144 V N 2.662 122.433 119.914 -0.238 0.000 3.102 144 V HA 0.449 4.569 4.120 -0.000 0.000 0.312 144 V C -1.450 174.419 176.094 -0.375 0.000 1.135 144 V CA -0.523 61.707 62.300 -0.118 0.000 1.022 144 V CB 2.107 33.932 31.823 0.003 0.000 1.056 144 V HN 0.734 nan 8.190 nan 0.000 0.436 145 H N 2.971 122.110 119.070 0.115 0.000 2.782 145 H HA 0.598 5.154 4.556 -0.000 0.000 0.347 145 H C -1.425 173.987 175.328 0.140 0.000 1.038 145 H CA -0.475 55.621 56.048 0.080 0.000 1.255 145 H CB 2.062 31.927 29.762 0.171 0.000 1.623 145 H HN 0.438 nan 8.280 nan 0.000 0.525 146 V N 5.282 125.261 119.914 0.109 0.000 2.487 146 V HA 0.339 4.458 4.120 -0.000 0.000 0.298 146 V C 0.148 176.318 176.094 0.127 0.000 1.028 146 V CA -0.555 61.819 62.300 0.124 0.000 0.860 146 V CB 2.056 33.881 31.823 0.003 0.000 0.991 146 V HN 0.595 nan 8.190 nan 0.000 0.427 147 I N 3.955 124.643 120.570 0.197 0.000 2.382 147 I HA 0.576 4.746 4.170 -0.000 0.000 0.286 147 I C 0.747 176.969 176.117 0.175 0.000 1.002 147 I CA -0.237 61.195 61.300 0.220 0.000 1.135 147 I CB 1.786 39.902 38.000 0.192 0.000 1.288 147 I HN 0.731 nan 8.210 nan 0.000 0.448 148 G N 3.274 112.184 108.800 0.183 0.000 2.367 148 G HA2 0.594 4.554 3.960 -0.000 0.000 0.314 148 G HA3 0.594 4.554 3.960 -0.000 0.000 0.314 148 G C -0.704 174.328 174.900 0.220 0.000 1.130 148 G CA -0.199 44.999 45.100 0.164 0.000 0.864 148 G HN 0.474 nan 8.290 nan 0.000 0.486 149 T N -0.953 113.738 114.554 0.229 0.000 2.853 149 T HA 0.533 4.883 4.350 -0.000 0.000 0.311 149 T C -1.687 173.224 174.700 0.351 0.000 1.307 149 T CA -0.729 61.556 62.100 0.309 0.000 1.019 149 T CB 1.660 70.750 68.868 0.371 0.000 1.264 149 T HN 0.698 nan 8.240 nan 0.000 0.497 150 H N 2.327 121.559 119.070 0.269 0.000 3.177 150 H HA 0.417 4.973 4.556 -0.000 0.000 0.314 150 H C 0.128 175.646 175.328 0.317 0.000 1.059 150 H CA -0.586 55.603 56.048 0.236 0.000 1.515 150 H CB 1.001 30.864 29.762 0.167 0.000 1.672 150 H HN 0.910 nan 8.280 nan 0.000 0.514 151 T N 1.094 115.761 114.554 0.188 0.000 2.729 151 T HA 0.019 4.369 4.350 -0.000 0.000 0.298 151 T C 0.632 175.257 174.700 -0.126 0.000 1.013 151 T CA -0.802 61.317 62.100 0.031 0.000 0.957 151 T CB 1.036 69.873 68.868 -0.052 0.000 1.130 151 T HN 0.573 nan 8.240 nan 0.000 0.526 152 Q N 0.864 120.585 119.800 -0.132 0.000 2.269 152 Q HA 0.174 4.514 4.340 -0.000 0.000 0.300 152 Q C -0.410 175.546 176.000 -0.074 0.000 1.070 152 Q CA 0.454 56.199 55.803 -0.096 0.000 0.957 152 Q CB -0.206 28.478 28.738 -0.090 0.000 1.131 152 Q HN 0.684 nan 8.270 nan 0.000 0.377 153 S N 3.829 119.493 115.700 -0.061 0.000 2.592 153 S HA 0.109 4.579 4.470 -0.000 0.000 0.271 153 S C -0.565 174.016 174.600 -0.031 0.000 1.326 153 S CA -0.669 57.513 58.200 -0.029 0.000 1.024 153 S CB 0.553 63.757 63.200 0.006 0.000 0.921 153 S HN 0.661 nan 8.310 nan 0.000 0.527 154 E N 2.210 122.378 120.200 -0.052 0.000 2.161 154 E HA 0.024 4.374 4.350 -0.000 0.000 0.263 154 E C -0.770 175.799 176.600 -0.053 0.000 1.185 154 E CA 0.139 56.507 56.400 -0.055 0.000 0.938 154 E CB 0.183 29.834 29.700 -0.081 0.000 1.023 154 E HN 0.312 nan 8.360 nan 0.000 0.433 155 D N 1.098 121.479 120.400 -0.032 0.000 2.248 155 D HA 0.165 4.805 4.640 -0.000 0.000 0.246 155 D C 0.529 176.794 176.300 -0.059 0.000 1.027 155 D CA -0.565 53.408 54.000 -0.045 0.000 0.853 155 D CB 1.786 42.574 40.800 -0.021 0.000 1.243 155 D HN 0.092 nan 8.370 nan 0.000 0.462 156 S N 2.362 118.006 115.700 -0.094 0.000 2.356 156 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 156 S C 1.801 176.346 174.600 -0.091 0.000 1.032 156 S CA 0.695 58.844 58.200 -0.085 0.000 1.005 156 S CB 0.026 63.167 63.200 -0.097 0.000 0.867 156 S HN 0.480 nan 8.310 nan 0.000 0.449 157 R N 0.909 121.322 120.500 -0.146 0.000 2.096 157 R HA -0.049 4.291 4.340 -0.000 0.000 0.240 157 R C 1.115 177.391 176.300 -0.040 0.000 1.139 157 R CA 0.487 56.531 56.100 -0.093 0.000 0.952 157 R CB -1.799 28.457 30.300 -0.072 0.000 0.854 157 R HN 0.375 nan 8.270 nan 0.000 0.436 158 c N 1.681 120.266 118.600 -0.024 0.000 2.563 158 c HA 0.143 4.713 4.570 -0.000 0.000 0.411 158 c C 1.558 175.630 174.090 -0.030 0.000 1.386 158 c CA -0.807 55.517 56.329 -0.008 0.000 1.703 158 c CB -0.621 41.911 42.510 0.037 0.000 2.596 158 c HN 0.470 nan 8.230 nan 0.000 0.605 159 G N 3.018 111.757 108.800 -0.102 0.000 2.368 159 G HA2 0.384 4.344 3.960 -0.000 0.000 0.233 159 G HA3 0.384 4.344 3.960 -0.000 0.000 0.233 159 G C 0.380 175.281 174.900 0.002 0.000 1.267 159 G CA 0.120 45.155 45.100 -0.107 0.000 0.873 159 G HN 1.377 nan 8.290 nan 0.000 0.539 160 A N 1.465 124.290 122.820 0.007 0.000 2.540 160 A HA 0.510 4.830 4.320 -0.000 0.000 0.264 160 A C 1.706 179.326 177.584 0.061 0.000 1.080 160 A CA 1.200 53.254 52.037 0.028 0.000 0.776 160 A CB -0.596 18.413 19.000 0.015 0.000 1.011 160 A HN 2.615 nan 8.150 nan 0.000 0.514 161 G N 1.764 110.602 108.800 0.062 0.000 2.213 161 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.226 161 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.226 161 G C 0.804 175.750 174.900 0.076 0.000 0.992 161 G CA 0.858 45.992 45.100 0.058 0.000 0.632 161 G HN 0.899 nan 8.290 nan 0.000 0.511 162 H N 1.004 120.064 119.070 -0.017 0.000 2.428 162 H HA 0.117 4.673 4.556 -0.000 0.000 0.296 162 H C 2.325 177.636 175.328 -0.029 0.000 1.062 162 H CA 1.851 57.887 56.048 -0.020 0.000 1.350 162 H CB 0.002 29.757 29.762 -0.013 0.000 1.403 162 H HN 0.491 nan 8.280 nan 0.000 0.533 163 D N 0.022 120.462 120.400 0.068 0.000 2.269 163 D HA -0.254 4.386 4.640 -0.000 0.000 0.191 163 D C 2.213 178.487 176.300 -0.043 0.000 1.007 163 D CA 1.752 55.755 54.000 0.006 0.000 0.855 163 D CB -0.316 40.482 40.800 -0.004 0.000 0.979 163 D HN 0.274 nan 8.370 nan 0.000 0.452 164 R N 0.668 121.142 120.500 -0.044 0.000 2.073 164 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 164 R C 2.087 178.324 176.300 -0.104 0.000 1.134 164 R CA 1.415 57.477 56.100 -0.065 0.000 0.952 164 R CB 0.023 30.297 30.300 -0.044 0.000 0.850 164 R HN 0.110 nan 8.270 nan 0.000 0.433 165 K N 0.135 120.454 120.400 -0.135 0.000 2.063 165 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 165 K C 2.108 178.589 176.600 -0.199 0.000 1.048 165 K CA 1.698 57.874 56.287 -0.185 0.000 0.928 165 K CB -0.126 32.208 32.500 -0.275 0.000 0.713 165 K HN 0.270 nan 8.250 nan 0.000 0.442 166 I N 0.520 120.965 120.570 -0.209 0.000 2.202 166 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 166 I C 2.430 178.436 176.117 -0.186 0.000 1.091 166 I CA 1.030 62.226 61.300 -0.173 0.000 1.368 166 I CB -0.216 37.715 38.000 -0.114 0.000 1.058 166 I HN 0.159 nan 8.210 nan 0.000 0.410 167 R N 0.752 121.149 120.500 -0.171 0.000 2.103 167 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 167 R C 2.410 178.588 176.300 -0.204 0.000 1.142 167 R CA 1.694 57.675 56.100 -0.198 0.000 0.960 167 R CB -0.484 29.736 30.300 -0.134 0.000 0.858 167 R HN 0.389 nan 8.270 nan 0.000 0.439 168 A N 1.321 124.044 122.820 -0.162 0.000 1.877 168 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 168 A C 1.934 179.432 177.584 -0.143 0.000 1.186 168 A CA 1.430 53.380 52.037 -0.145 0.000 0.620 168 A CB -0.382 18.546 19.000 -0.120 0.000 0.822 168 A HN 0.342 nan 8.150 nan 0.000 0.443 169 E N -0.396 119.720 120.200 -0.141 0.000 2.085 169 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 169 E C 2.297 178.821 176.600 -0.127 0.000 0.994 169 E CA 1.486 57.822 56.400 -0.107 0.000 0.801 169 E CB -0.255 29.394 29.700 -0.086 0.000 0.743 169 E HN 0.743 nan 8.360 nan 0.000 0.453 170 Q N 0.051 119.694 119.800 -0.262 0.000 2.084 170 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 170 Q C 2.262 178.074 176.000 -0.314 0.000 0.978 170 Q CA 1.418 56.913 55.803 -0.513 0.000 0.844 170 Q CB -0.074 27.982 28.738 -1.137 0.000 0.898 170 Q HN 0.345 nan 8.270 nan 0.000 0.426 171 M N 0.252 119.701 119.600 -0.250 0.000 2.132 171 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 171 M C 1.941 178.172 176.300 -0.116 0.000 1.065 171 M CA 1.435 56.638 55.300 -0.162 0.000 1.122 171 M CB -0.293 32.207 32.600 -0.166 0.000 1.365 171 M HN 0.030 nan 8.290 nan 0.000 0.411 172 K N 0.579 120.920 120.400 -0.098 0.000 2.103 172 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 172 K C 1.789 178.378 176.600 -0.019 0.000 1.048 172 K CA 1.343 57.594 56.287 -0.061 0.000 0.930 172 K CB -0.212 32.258 32.500 -0.051 0.000 0.716 172 K HN 0.420 nan 8.250 nan 0.000 0.444 173 E N 0.636 120.849 120.200 0.021 0.000 2.118 173 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 173 E C 1.980 178.583 176.600 0.005 0.000 0.992 173 E CA 1.018 57.478 56.400 0.101 0.000 0.804 173 E CB -0.080 29.783 29.700 0.272 0.000 0.741 173 E HN 0.335 nan 8.360 nan 0.000 0.458 174 I N 0.808 121.298 120.570 -0.132 0.000 2.162 174 I HA -0.235 3.935 4.170 -0.000 0.000 0.238 174 I C 2.705 178.704 176.117 -0.197 0.000 1.076 174 I CA 1.178 62.204 61.300 -0.458 0.000 1.353 174 I CB -0.458 37.226 38.000 -0.527 0.000 1.063 174 I HN 0.109 nan 8.210 nan 0.000 0.408 175 S N 0.070 115.694 115.700 -0.127 0.000 2.419 175 S HA -0.255 4.215 4.470 -0.000 0.000 0.235 175 S C 1.592 176.172 174.600 -0.032 0.000 1.019 175 S CA 1.759 59.912 58.200 -0.077 0.000 0.982 175 S CB -0.469 62.683 63.200 -0.081 0.000 0.789 175 S HN 0.416 nan 8.310 nan 0.000 0.490 176 D N 0.789 121.186 120.400 -0.005 0.000 2.137 176 D HA -0.008 4.632 4.640 -0.000 0.000 0.202 176 D C 1.529 177.858 176.300 0.050 0.000 0.970 176 D CA 0.811 54.825 54.000 0.024 0.000 0.837 176 D CB -0.455 40.375 40.800 0.050 0.000 0.981 176 D HN 0.430 nan 8.370 nan 0.000 0.475 177 F N 0.280 120.193 119.950 -0.062 0.000 2.202 177 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 177 F C 1.823 177.566 175.800 -0.096 0.000 1.082 177 F CA 1.006 58.985 58.000 -0.034 0.000 1.313 177 F CB -0.021 39.003 39.000 0.041 0.000 1.024 177 F HN -0.124 nan 8.300 nan 0.000 0.495 178 V N 0.629 120.528 119.914 -0.026 0.000 2.379 178 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 178 V C 2.306 178.307 176.094 -0.155 0.000 1.044 178 V CA 2.008 64.225 62.300 -0.137 0.000 1.036 178 V CB -0.585 31.195 31.823 -0.072 0.000 0.664 178 V HN 0.253 nan 8.190 nan 0.000 0.453 179 K N 0.454 120.806 120.400 -0.080 0.000 2.002 179 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 179 K C 2.086 178.626 176.600 -0.100 0.000 1.048 179 K CA 1.496 57.754 56.287 -0.049 0.000 0.930 179 K CB -0.255 32.226 32.500 -0.031 0.000 0.714 179 K HN 0.370 nan 8.250 nan 0.000 0.438 180 K N 0.811 121.128 120.400 -0.138 0.000 2.515 180 K HA -0.103 4.217 4.320 -0.000 0.000 0.196 180 K C 1.733 178.191 176.600 -0.238 0.000 1.038 180 K CA 0.692 56.888 56.287 -0.152 0.000 0.967 180 K CB 0.092 32.522 32.500 -0.117 0.000 0.780 180 K HN -0.081 nan 8.250 nan 0.000 0.483 181 K N 1.062 121.246 120.400 -0.360 0.000 2.459 181 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 181 K C 0.059 176.521 176.600 -0.230 0.000 1.030 181 K CA 0.285 56.312 56.287 -0.432 0.000 1.026 181 K CB 0.038 32.097 32.500 -0.736 0.000 0.809 181 K HN -0.027 nan 8.250 nan 0.000 0.504 182 N N 0.784 119.397 118.700 -0.146 0.000 2.758 182 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 182 N C -1.178 174.310 175.510 -0.037 0.000 1.076 182 N CA 0.700 53.708 53.050 -0.071 0.000 0.696 182 N CB -1.275 37.173 38.487 -0.064 0.000 0.979 182 N HN 0.284 nan 8.380 nan 0.000 0.550 183 I N 0.834 121.395 120.570 -0.015 0.000 2.474 183 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 183 I C -1.567 174.615 176.117 0.107 0.000 1.048 183 I CA -1.485 59.813 61.300 -0.003 0.000 1.383 183 I CB 0.524 38.398 38.000 -0.210 0.000 1.412 183 I HN -0.069 nan 8.210 nan 0.000 0.531 184 P HA 0.040 nan 4.420 nan 0.000 0.264 184 P C 0.189 177.511 177.300 0.037 0.000 1.193 184 P CA -0.057 63.070 63.100 0.044 0.000 0.763 184 P CB 0.402 32.141 31.700 0.066 0.000 0.810 185 K N 2.055 122.396 120.400 -0.099 0.000 2.360 185 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 185 K C 1.012 177.584 176.600 -0.048 0.000 1.046 185 K CA 1.353 57.517 56.287 -0.205 0.000 0.940 185 K CB -0.169 32.199 32.500 -0.220 0.000 0.748 185 K HN 0.629 nan 8.250 nan 0.000 0.465 186 D N 0.587 120.993 120.400 0.010 0.000 2.342 186 D HA -0.025 4.615 4.640 -0.000 0.000 0.221 186 D C -0.397 175.947 176.300 0.074 0.000 1.101 186 D CA 0.114 54.133 54.000 0.032 0.000 0.837 186 D CB 0.116 40.928 40.800 0.021 0.000 0.938 186 D HN 0.145 nan 8.370 nan 0.000 0.508 187 E N 0.093 120.370 120.200 0.128 0.000 2.199 187 E HA 0.328 4.678 4.350 -0.000 0.000 0.269 187 E C -0.600 176.109 176.600 0.182 0.000 0.899 187 E CA -0.761 55.745 56.400 0.176 0.000 0.772 187 E CB 1.733 31.593 29.700 0.268 0.000 1.155 187 E HN -0.080 nan 8.360 nan 0.000 0.408 188 T N 1.297 115.937 114.554 0.144 0.000 2.907 188 T HA 0.222 4.572 4.350 -0.000 0.000 0.298 188 T C -0.151 174.584 174.700 0.059 0.000 1.017 188 T CA -0.430 61.690 62.100 0.032 0.000 1.118 188 T CB 0.747 69.570 68.868 -0.074 0.000 0.948 188 T HN 0.102 nan 8.240 nan 0.000 0.531 189 V N 3.878 123.737 119.914 -0.093 0.000 2.376 189 V HA 0.310 4.430 4.120 -0.000 0.000 0.287 189 V C -1.004 175.053 176.094 -0.061 0.000 1.015 189 V CA -0.930 61.347 62.300 -0.038 0.000 0.834 189 V CB 0.389 32.068 31.823 -0.239 0.000 1.001 189 V HN 0.802 nan 8.190 nan 0.000 0.428 190 Y N 5.065 125.411 120.300 0.076 0.000 2.299 190 Y HA 0.638 5.188 4.550 -0.000 0.000 0.326 190 Y C 0.348 176.295 175.900 0.078 0.000 1.164 190 Y CA -0.362 57.778 58.100 0.067 0.000 1.234 190 Y CB 1.287 39.774 38.460 0.044 0.000 1.219 190 Y HN 0.432 nan 8.280 nan 0.000 0.497 191 I N 2.209 122.921 120.570 0.237 0.000 2.533 191 I HA 0.748 4.918 4.170 -0.000 0.000 0.290 191 I C 0.046 176.280 176.117 0.194 0.000 1.056 191 I CA -0.501 60.909 61.300 0.184 0.000 1.057 191 I CB 2.174 40.253 38.000 0.132 0.000 1.240 191 I HN 0.748 nan 8.210 nan 0.000 0.423 192 G N 2.884 111.779 108.800 0.158 0.000 2.576 192 G HA2 0.769 4.729 3.960 -0.000 0.000 0.290 192 G HA3 0.769 4.729 3.960 -0.000 0.000 0.290 192 G C -0.936 174.044 174.900 0.134 0.000 1.442 192 G CA -0.166 45.010 45.100 0.127 0.000 0.792 192 G HN 1.072 nan 8.290 nan 0.000 0.491 193 G N -0.658 108.219 108.800 0.130 0.000 2.353 193 G HA2 0.408 4.368 3.960 -0.000 0.000 0.377 193 G HA3 0.408 4.368 3.960 -0.000 0.000 0.377 193 G C -1.405 173.602 174.900 0.178 0.000 1.299 193 G CA -0.021 45.157 45.100 0.130 0.000 0.988 193 G HN 1.026 nan 8.290 nan 0.000 0.552 194 D N 0.519 121.007 120.400 0.145 0.000 2.368 194 D HA 0.214 4.854 4.640 -0.000 0.000 0.268 194 D C 1.616 178.116 176.300 0.334 0.000 1.298 194 D CA -0.024 54.094 54.000 0.196 0.000 0.938 194 D CB 0.200 41.030 40.800 0.049 0.000 1.101 194 D HN 0.381 nan 8.370 nan 0.000 0.509 195 L N 3.166 124.594 121.223 0.341 0.000 2.611 195 L HA 0.096 4.436 4.340 -0.000 0.000 0.229 195 L C 0.715 177.711 176.870 0.210 0.000 1.137 195 L CA -0.310 54.696 54.840 0.276 0.000 0.901 195 L CB -0.421 41.796 42.059 0.264 0.000 1.098 195 L HN 0.418 nan 8.230 nan 0.000 0.456 196 N N 1.103 119.938 118.700 0.226 0.000 2.707 196 N HA -0.161 4.579 4.740 -0.000 0.000 0.253 196 N C -0.798 174.784 175.510 0.121 0.000 0.998 196 N CA 0.518 53.651 53.050 0.138 0.000 0.751 196 N CB -0.902 37.630 38.487 0.075 0.000 0.920 196 N HN 0.085 nan 8.380 nan 0.000 0.539 197 V N 0.818 120.859 119.914 0.212 0.000 2.488 197 V HA 0.222 4.342 4.120 -0.000 0.000 0.293 197 V C 0.371 176.662 176.094 0.328 0.000 1.027 197 V CA -1.082 61.330 62.300 0.186 0.000 0.862 197 V CB 2.051 33.923 31.823 0.081 0.000 1.008 197 V HN 0.197 nan 8.190 nan 0.000 0.428 198 N N 3.546 122.394 118.700 0.246 0.000 2.492 198 N HA 0.113 4.853 4.740 -0.000 0.000 0.260 198 N C -0.054 175.650 175.510 0.324 0.000 1.215 198 N CA 0.057 53.268 53.050 0.268 0.000 0.923 198 N CB 0.962 39.542 38.487 0.155 0.000 1.092 198 N HN 0.704 nan 8.380 nan 0.000 0.448 199 K N 1.141 121.710 120.400 0.281 0.000 2.380 199 K HA 0.211 4.531 4.320 -0.000 0.000 0.267 199 K C 0.604 177.107 176.600 -0.162 0.000 0.990 199 K CA 0.640 56.929 56.287 0.003 0.000 0.946 199 K CB 0.120 32.497 32.500 -0.205 0.000 0.937 199 K HN 0.701 nan 8.250 nan 0.000 0.491 200 G N 1.923 110.450 108.800 -0.455 0.000 2.366 200 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.299 200 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.299 200 G C -0.016 174.833 174.900 -0.085 0.000 1.020 200 G CA 0.919 45.858 45.100 -0.269 0.000 1.026 200 G HN 0.807 nan 8.290 nan 0.000 0.512 201 T N -4.184 110.374 114.554 0.007 0.000 2.888 201 T HA 0.774 5.124 4.350 -0.000 0.000 0.288 201 T C -1.106 173.641 174.700 0.078 0.000 1.063 201 T CA -0.896 61.235 62.100 0.051 0.000 1.010 201 T CB 2.559 71.474 68.868 0.077 0.000 1.214 201 T HN -0.128 nan 8.240 nan 0.000 0.533 202 P HA -0.028 nan 4.420 nan 0.000 0.215 202 P C 1.368 178.701 177.300 0.057 0.000 1.157 202 P CA 1.065 64.192 63.100 0.044 0.000 0.868 202 P CB 0.077 31.790 31.700 0.022 0.000 0.788 203 E N -1.360 118.873 120.200 0.055 0.000 2.118 203 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 203 E C 1.821 178.442 176.600 0.034 0.000 0.992 203 E CA 0.670 57.087 56.400 0.027 0.000 0.804 203 E CB -0.563 29.148 29.700 0.019 0.000 0.741 203 E HN 0.114 nan 8.360 nan 0.000 0.458 204 F N 1.682 121.606 119.950 -0.044 0.000 2.120 204 F HA -0.259 4.268 4.527 0.000 0.000 0.300 204 F C 1.979 177.720 175.800 -0.098 0.000 1.095 204 F CA 1.897 59.856 58.000 -0.067 0.000 1.249 204 F CB 0.052 39.033 39.000 -0.032 0.000 0.995 204 F HN -0.086 nan 8.300 nan 0.000 0.480 205 K N -0.269 120.242 120.400 0.185 0.000 2.147 205 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 205 K C 1.610 178.165 176.600 -0.075 0.000 1.049 205 K CA 1.599 57.931 56.287 0.075 0.000 0.936 205 K CB -0.323 32.220 32.500 0.072 0.000 0.722 205 K HN 0.286 nan 8.250 nan 0.000 0.446 206 D N 0.896 121.244 120.400 -0.088 0.000 2.103 206 D HA -0.143 4.496 4.640 -0.000 0.000 0.199 206 D C 1.771 177.951 176.300 -0.200 0.000 0.978 206 D CA 0.937 54.864 54.000 -0.121 0.000 0.829 206 D CB -0.132 40.612 40.800 -0.094 0.000 0.981 206 D HN 0.129 nan 8.370 nan 0.000 0.464 207 M N 0.242 119.676 119.600 -0.277 0.000 2.106 207 M HA -0.186 4.294 4.480 -0.000 0.000 0.259 207 M C 1.795 177.822 176.300 -0.455 0.000 1.068 207 M CA 1.364 56.442 55.300 -0.370 0.000 1.100 207 M CB -0.076 32.233 32.600 -0.485 0.000 1.351 207 M HN -0.004 nan 8.290 nan 0.000 0.404 208 L N 0.111 121.015 121.223 -0.532 0.000 2.042 208 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 208 L C 2.491 179.170 176.870 -0.319 0.000 1.076 208 L CA 1.654 56.189 54.840 -0.508 0.000 0.749 208 L CB -0.813 41.004 42.059 -0.403 0.000 0.893 208 L HN 0.401 nan 8.230 nan 0.000 0.432 209 K N -0.266 119.997 120.400 -0.229 0.000 2.007 209 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 209 K C 1.916 178.422 176.600 -0.158 0.000 1.047 209 K CA 1.190 57.380 56.287 -0.161 0.000 0.937 209 K CB -0.237 32.193 32.500 -0.118 0.000 0.718 209 K HN 0.251 nan 8.250 nan 0.000 0.438 210 N N 1.320 119.919 118.700 -0.169 0.000 2.149 210 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 210 N C 1.766 177.182 175.510 -0.156 0.000 1.019 210 N CA 1.088 54.049 53.050 -0.149 0.000 0.857 210 N CB -0.195 38.200 38.487 -0.153 0.000 0.997 210 N HN 0.141 nan 8.380 nan 0.000 0.426 211 L N -0.187 120.915 121.223 -0.203 0.000 2.418 211 L HA 0.013 4.353 4.340 -0.000 0.000 0.218 211 L C 0.211 176.984 176.870 -0.163 0.000 1.125 211 L CA 0.161 54.888 54.840 -0.189 0.000 0.835 211 L CB -0.245 41.671 42.059 -0.238 0.000 0.953 211 L HN 0.199 nan 8.230 nan 0.000 0.454 212 N N -0.038 118.558 118.700 -0.172 0.000 2.783 212 N HA -0.156 4.584 4.740 -0.000 0.000 0.247 212 N C -0.616 174.810 175.510 -0.139 0.000 1.089 212 N CA 0.796 53.767 53.050 -0.131 0.000 0.690 212 N CB -1.130 37.309 38.487 -0.080 0.000 0.991 212 N HN 0.222 nan 8.380 nan 0.000 0.552 213 V N -2.879 116.898 119.914 -0.230 0.000 3.113 213 V HA 0.721 4.841 4.120 -0.000 0.000 0.316 213 V C 0.481 176.424 176.094 -0.253 0.000 1.125 213 V CA -1.091 61.070 62.300 -0.232 0.000 1.026 213 V CB 2.092 33.721 31.823 -0.322 0.000 1.080 213 V HN 0.259 nan 8.190 nan 0.000 0.444 214 N N 0.960 119.575 118.700 -0.142 0.000 2.466 214 N HA 0.393 5.133 4.740 -0.000 0.000 0.294 214 N C -0.829 174.669 175.510 -0.020 0.000 1.129 214 N CA -0.656 52.346 53.050 -0.080 0.000 0.931 214 N CB 1.048 39.528 38.487 -0.013 0.000 1.193 214 N HN 0.903 nan 8.380 nan 0.000 0.500 215 D N 0.414 120.846 120.400 0.052 0.000 2.354 215 D HA 0.147 4.787 4.640 -0.000 0.000 0.238 215 D C -0.278 176.164 176.300 0.237 0.000 1.250 215 D CA -0.128 54.033 54.000 0.267 0.000 0.911 215 D CB 0.812 41.822 40.800 0.350 0.000 1.163 215 D HN 0.215 nan 8.370 nan 0.000 0.456 216 V N -1.154 118.881 119.914 0.201 0.000 3.139 216 V HA 0.594 4.714 4.120 -0.000 0.000 0.310 216 V C -0.253 175.710 176.094 -0.217 0.000 1.260 216 V CA -0.998 61.281 62.300 -0.036 0.000 1.064 216 V CB 1.021 32.768 31.823 -0.126 0.000 1.160 216 V HN 0.415 nan 8.190 nan 0.000 0.470 217 L N 0.911 121.998 121.223 -0.226 0.000 2.307 217 L HA 0.558 4.898 4.340 -0.000 0.000 0.282 217 L C -1.078 175.608 176.870 -0.308 0.000 1.051 217 L CA -0.360 54.387 54.840 -0.155 0.000 0.804 217 L CB 1.160 43.200 42.059 -0.033 0.000 1.197 217 L HN 0.668 nan 8.230 nan 0.000 0.431 218 Y N 1.212 121.552 120.300 0.066 0.000 2.487 218 Y HA 0.756 5.306 4.550 -0.000 0.000 0.337 218 Y C 0.271 176.204 175.900 0.055 0.000 1.076 218 Y CA -0.657 57.487 58.100 0.074 0.000 1.115 218 Y CB 2.067 40.580 38.460 0.088 0.000 1.235 218 Y HN 0.619 nan 8.280 nan 0.000 0.468 219 A N 0.798 123.746 122.820 0.214 0.000 2.587 219 A HA 0.811 5.131 4.320 -0.000 0.000 0.293 219 A C 0.119 177.764 177.584 0.101 0.000 1.087 219 A CA -0.215 51.893 52.037 0.118 0.000 0.692 219 A CB 0.951 19.991 19.000 0.067 0.000 1.291 219 A HN 1.503 nan 8.150 nan 0.000 0.407 220 G N 0.024 108.862 108.800 0.063 0.000 2.528 220 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.262 220 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.262 220 G C 0.197 175.132 174.900 0.058 0.000 1.200 220 G CA 0.666 45.798 45.100 0.053 0.000 0.951 220 G HN 1.991 nan 8.290 nan 0.000 0.566 221 H N 1.895 120.943 119.070 -0.037 0.000 2.836 221 H HA 0.387 4.943 4.556 -0.000 0.000 0.368 221 H C 1.710 177.006 175.328 -0.054 0.000 1.164 221 H CA 1.027 57.040 56.048 -0.058 0.000 1.425 221 H CB 0.572 30.275 29.762 -0.098 0.000 1.414 221 H HN 0.704 nan 8.280 nan 0.000 0.614 222 N N 0.595 119.185 118.700 -0.184 0.000 2.234 222 N HA 0.045 4.785 4.740 -0.000 0.000 0.227 222 N C -1.406 174.112 175.510 0.014 0.000 1.151 222 N CA -0.098 52.926 53.050 -0.044 0.000 0.865 222 N CB 0.377 38.810 38.487 -0.090 0.000 1.066 222 N HN 0.374 nan 8.380 nan 0.000 0.515 223 S N -2.105 113.654 115.700 0.098 0.000 2.556 223 S HA 0.487 4.957 4.470 -0.000 0.000 0.271 223 S C 0.461 174.965 174.600 -0.160 0.000 1.135 223 S CA -0.243 57.936 58.200 -0.035 0.000 0.858 223 S CB 1.456 64.707 63.200 0.084 0.000 1.114 223 S HN 0.164 nan 8.310 nan 0.000 0.468 224 T N -3.157 111.256 114.554 -0.235 0.000 3.000 224 T HA 0.198 4.548 4.350 -0.000 0.000 0.248 224 T C -0.159 174.529 174.700 -0.020 0.000 1.034 224 T CA -0.066 61.915 62.100 -0.199 0.000 1.060 224 T CB -0.148 68.575 68.868 -0.242 0.000 0.983 224 T HN 0.662 nan 8.240 nan 0.000 0.482 225 W N 2.895 124.112 121.300 -0.138 0.000 2.338 225 W HA 0.616 5.276 4.660 -0.000 0.000 0.315 225 W C -1.779 174.692 176.519 -0.080 0.000 1.005 225 W CA -1.225 56.058 57.345 -0.103 0.000 1.380 225 W CB 1.046 30.457 29.460 -0.082 0.000 1.235 225 W HN -0.011 nan 8.180 nan 0.000 0.409 226 D N 7.605 127.739 120.400 -0.444 0.000 2.420 226 D HA 0.321 4.961 4.640 -0.000 0.000 0.255 226 D C -1.889 174.125 176.300 -0.476 0.000 1.185 226 D CA -2.364 51.415 54.000 -0.367 0.000 0.904 226 D CB 2.222 42.915 40.800 -0.179 0.000 1.102 226 D HN 0.076 nan 8.370 nan 0.000 0.534 227 P HA -0.086 nan 4.420 nan 0.000 0.221 227 P C 0.935 178.095 177.300 -0.233 0.000 1.145 227 P CA 1.159 63.971 63.100 -0.479 0.000 0.795 227 P CB 0.439 31.901 31.700 -0.396 0.000 0.775 228 Q N -1.233 118.463 119.800 -0.174 0.000 2.259 228 Q HA 0.012 4.352 4.340 -0.000 0.000 0.201 228 Q C 1.922 177.876 176.000 -0.076 0.000 0.938 228 Q CA 1.540 57.288 55.803 -0.091 0.000 0.872 228 Q CB -0.213 28.491 28.738 -0.056 0.000 0.971 228 Q HN 0.284 nan 8.270 nan 0.000 0.494 229 S N -0.269 115.375 115.700 -0.092 0.000 2.540 229 S HA 0.095 4.565 4.470 -0.000 0.000 0.218 229 S C 0.391 174.917 174.600 -0.125 0.000 0.977 229 S CA -0.418 57.732 58.200 -0.084 0.000 0.918 229 S CB 0.220 63.386 63.200 -0.057 0.000 0.806 229 S HN 0.062 nan 8.310 nan 0.000 0.496 230 N N 2.162 120.766 118.700 -0.159 0.000 2.564 230 N HA 0.262 5.002 4.740 -0.000 0.000 0.248 230 N C 1.013 176.459 175.510 -0.107 0.000 0.986 230 N CA 0.393 53.345 53.050 -0.163 0.000 0.921 230 N CB 1.884 40.221 38.487 -0.250 0.000 1.136 230 N HN 0.257 nan 8.380 nan 0.000 0.509 231 S N 3.927 119.599 115.700 -0.047 0.000 2.381 231 S HA -0.224 4.246 4.470 -0.000 0.000 0.230 231 S C 1.829 176.462 174.600 0.056 0.000 1.052 231 S CA 1.053 59.259 58.200 0.009 0.000 1.068 231 S CB -0.456 62.758 63.200 0.024 0.000 0.918 231 S HN 0.607 nan 8.310 nan 0.000 0.448 232 I N 2.532 123.127 120.570 0.042 0.000 2.233 232 I HA -0.065 4.105 4.170 -0.000 0.000 0.243 232 I C 3.145 179.302 176.117 0.066 0.000 1.093 232 I CA 1.008 62.367 61.300 0.099 0.000 1.380 232 I CB -0.835 37.202 38.000 0.061 0.000 1.067 232 I HN 0.432 nan 8.210 nan 0.000 0.413 233 A N 0.876 123.634 122.820 -0.104 0.000 1.917 233 A HA -0.316 4.004 4.320 -0.000 0.000 0.219 233 A C 2.371 179.900 177.584 -0.090 0.000 1.182 233 A CA 2.315 54.206 52.037 -0.243 0.000 0.633 233 A CB -0.656 17.886 19.000 -0.763 0.000 0.819 233 A HN 0.370 nan 8.150 nan 0.000 0.448 234 K N -1.939 118.422 120.400 -0.065 0.000 2.097 234 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 234 K C 1.905 178.564 176.600 0.098 0.000 1.049 234 K CA 1.657 57.942 56.287 -0.004 0.000 0.933 234 K CB -0.376 32.117 32.500 -0.012 0.000 0.717 234 K HN 0.583 nan 8.250 nan 0.000 0.442 235 Y N 1.229 121.557 120.300 0.047 0.000 2.224 235 Y HA -0.223 4.327 4.550 -0.000 0.000 0.289 235 Y C 1.691 177.652 175.900 0.102 0.000 1.146 235 Y CA 1.734 59.886 58.100 0.086 0.000 1.182 235 Y CB 0.030 38.574 38.460 0.139 0.000 0.983 235 Y HN 0.198 nan 8.280 nan 0.000 0.524 236 N N -1.103 117.805 118.700 0.346 0.000 2.290 236 N HA -0.086 4.654 4.740 -0.000 0.000 0.179 236 N C -0.703 174.714 175.510 -0.156 0.000 1.016 236 N CA 1.166 54.335 53.050 0.198 0.000 0.871 236 N CB -0.012 38.708 38.487 0.389 0.000 0.987 236 N HN 0.365 nan 8.380 nan 0.000 0.431 237 Y N -0.731 119.648 120.300 0.133 0.000 2.513 237 Y HA 0.321 4.871 4.550 -0.000 0.000 0.341 237 Y C -1.833 174.084 175.900 0.028 0.000 1.075 237 Y CA -1.562 56.608 58.100 0.118 0.000 1.190 237 Y CB 1.838 40.461 38.460 0.272 0.000 1.111 237 Y HN -0.031 nan 8.280 nan 0.000 0.644 238 P HA -0.223 nan 4.420 nan 0.000 0.217 238 P C 0.157 177.479 177.300 0.035 0.000 1.158 238 P CA 1.903 65.017 63.100 0.024 0.000 0.887 238 P CB 0.185 31.877 31.700 -0.013 0.000 0.792 239 N N -1.438 117.301 118.700 0.065 0.000 2.453 239 N HA 0.238 4.978 4.740 -0.000 0.000 0.270 239 N C 0.454 176.017 175.510 0.087 0.000 1.195 239 N CA -0.421 52.663 53.050 0.057 0.000 0.902 239 N CB 0.403 38.918 38.487 0.046 0.000 1.186 239 N HN -0.010 nan 8.380 nan 0.000 0.510 240 G N 0.731 109.598 108.800 0.113 0.000 2.451 240 G HA2 0.286 4.246 3.960 -0.000 0.000 0.303 240 G HA3 0.286 4.246 3.960 -0.000 0.000 0.303 240 G C -0.490 174.458 174.900 0.081 0.000 1.166 240 G CA -0.647 44.541 45.100 0.147 0.000 0.884 240 G HN 0.149 nan 8.290 nan 0.000 0.514 241 K N 1.514 121.987 120.400 0.122 0.000 2.205 241 K HA 0.312 4.632 4.320 -0.000 0.000 0.279 241 K C -2.424 174.263 176.600 0.145 0.000 1.027 241 K CA -1.285 55.060 56.287 0.096 0.000 0.932 241 K CB 1.444 33.997 32.500 0.089 0.000 1.032 241 K HN 0.225 nan 8.250 nan 0.000 0.466 242 P HA 0.052 nan 4.420 nan 0.000 0.271 242 P C -1.065 176.344 177.300 0.181 0.000 1.216 242 P CA -0.009 63.150 63.100 0.099 0.000 0.771 242 P CB 0.682 32.404 31.700 0.036 0.000 0.864 243 E N 0.802 121.167 120.200 0.276 0.000 2.312 243 E HA 0.297 4.647 4.350 -0.000 0.000 0.267 243 E C -0.782 175.936 176.600 0.197 0.000 0.894 243 E CA -0.717 55.821 56.400 0.230 0.000 0.773 243 E CB 1.574 31.405 29.700 0.218 0.000 1.241 243 E HN 0.497 nan 8.360 nan 0.000 0.432 244 H N 2.992 122.113 119.070 0.085 0.000 2.641 244 H HA 0.264 4.820 4.556 -0.000 0.000 0.295 244 H C -0.103 175.242 175.328 0.029 0.000 1.070 244 H CA -0.105 55.945 56.048 0.004 0.000 1.257 244 H CB 0.236 29.968 29.762 -0.051 0.000 1.393 244 H HN 0.517 nan 8.280 nan 0.000 0.464 245 L N 2.764 124.078 121.223 0.151 0.000 2.749 245 L HA 0.213 4.553 4.340 -0.000 0.000 0.242 245 L C -0.205 176.741 176.870 0.127 0.000 1.103 245 L CA 0.039 55.008 54.840 0.216 0.000 0.906 245 L CB 0.509 42.655 42.059 0.145 0.000 1.228 245 L HN 0.361 nan 8.230 nan 0.000 0.517 246 D N -0.232 120.091 120.400 -0.129 0.000 2.193 246 D HA 0.515 5.155 4.640 -0.000 0.000 0.244 246 D C -1.079 175.027 176.300 -0.323 0.000 1.064 246 D CA 0.185 54.129 54.000 -0.092 0.000 0.845 246 D CB 1.125 41.889 40.800 -0.060 0.000 1.148 246 D HN -0.116 nan 8.370 nan 0.000 0.464 247 Y N 0.406 120.722 120.300 0.027 0.000 2.615 247 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 247 Y C -0.377 175.341 175.900 -0.304 0.000 1.089 247 Y CA -1.169 56.808 58.100 -0.205 0.000 1.049 247 Y CB 1.852 39.998 38.460 -0.524 0.000 1.296 247 Y HN 0.134 nan 8.280 nan 0.000 0.470 248 I N 2.719 123.119 120.570 -0.283 0.000 2.503 248 I HA 0.295 4.465 4.170 -0.000 0.000 0.282 248 I C -1.388 174.571 176.117 -0.264 0.000 1.059 248 I CA -0.251 60.942 61.300 -0.179 0.000 1.081 248 I CB 0.710 38.694 38.000 -0.027 0.000 1.210 248 I HN 0.397 nan 8.210 nan 0.000 0.450 249 F N 2.808 122.835 119.950 0.127 0.000 2.450 249 F HA 0.674 5.201 4.527 -0.000 0.000 0.361 249 F C 0.820 176.623 175.800 0.005 0.000 1.092 249 F CA -0.672 57.355 58.000 0.046 0.000 1.105 249 F CB 1.271 40.261 39.000 -0.018 0.000 1.458 249 F HN 0.273 nan 8.300 nan 0.000 0.496 250 T N -2.357 112.289 114.554 0.154 0.000 2.921 250 T HA 0.311 4.661 4.350 -0.000 0.000 0.297 250 T C -1.221 173.464 174.700 -0.025 0.000 1.013 250 T CA -0.994 61.075 62.100 -0.052 0.000 0.990 250 T CB 1.411 70.135 68.868 -0.240 0.000 1.023 250 T HN 0.498 nan 8.240 nan 0.000 0.447 251 D N 2.040 122.415 120.400 -0.042 0.000 2.586 251 D HA 0.021 4.661 4.640 -0.000 0.000 0.234 251 D C 1.556 177.869 176.300 0.022 0.000 1.132 251 D CA 0.189 54.179 54.000 -0.017 0.000 0.860 251 D CB 0.887 41.663 40.800 -0.039 0.000 1.159 251 D HN 0.688 nan 8.370 nan 0.000 0.490 252 K N 2.014 122.415 120.400 0.003 0.000 2.288 252 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 252 K C 0.134 176.738 176.600 0.007 0.000 1.048 252 K CA 0.745 57.028 56.287 -0.007 0.000 0.956 252 K CB 0.295 32.773 32.500 -0.037 0.000 0.746 252 K HN 0.324 nan 8.250 nan 0.000 0.461 253 D N 0.595 121.023 120.400 0.047 0.000 2.336 253 D HA 0.107 4.747 4.640 -0.000 0.000 0.228 253 D C -0.430 175.771 176.300 -0.166 0.000 1.120 253 D CA 0.271 54.251 54.000 -0.034 0.000 0.839 253 D CB 0.118 40.887 40.800 -0.053 0.000 0.932 253 D HN 0.316 nan 8.370 nan 0.000 0.509 254 H N -0.722 118.313 119.070 -0.058 0.000 2.908 254 H HA 0.284 4.840 4.556 -0.000 0.000 0.350 254 H C -0.143 175.152 175.328 -0.054 0.000 1.217 254 H CA -0.890 55.126 56.048 -0.054 0.000 1.168 254 H CB 1.157 30.883 29.762 -0.060 0.000 1.891 254 H HN -0.299 nan 8.280 nan 0.000 0.566 255 K N 1.623 122.075 120.400 0.087 0.000 2.524 255 K HA -0.022 4.298 4.320 -0.000 0.000 0.279 255 K C -0.594 175.997 176.600 -0.016 0.000 0.993 255 K CA -0.060 56.240 56.287 0.023 0.000 1.030 255 K CB 0.360 32.877 32.500 0.028 0.000 0.891 255 K HN 0.399 nan 8.250 nan 0.000 0.488 256 Q N 4.049 123.834 119.800 -0.026 0.000 2.241 256 Q HA 0.320 4.660 4.340 -0.000 0.000 0.254 256 Q C -2.148 173.829 176.000 -0.039 0.000 0.917 256 Q CA -2.068 53.706 55.803 -0.048 0.000 0.919 256 Q CB 1.266 29.988 28.738 -0.027 0.000 1.237 256 Q HN 0.551 nan 8.270 nan 0.000 0.434 257 P HA 0.090 nan 4.420 nan 0.000 0.272 257 P C 0.289 177.596 177.300 0.011 0.000 1.240 257 P CA -0.236 62.863 63.100 -0.002 0.000 0.791 257 P CB 0.875 32.594 31.700 0.032 0.000 0.978 258 K N -0.122 120.292 120.400 0.024 0.000 2.063 258 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 258 K C 0.621 177.230 176.600 0.016 0.000 1.048 258 K CA 1.375 57.673 56.287 0.018 0.000 0.928 258 K CB -0.082 32.431 32.500 0.021 0.000 0.713 258 K HN 0.298 nan 8.250 nan 0.000 0.442 259 Q N 0.602 120.414 119.800 0.020 0.000 2.759 259 Q HA 0.220 4.560 4.340 -0.000 0.000 0.225 259 Q C -2.014 173.995 176.000 0.016 0.000 0.823 259 Q CA -0.182 55.630 55.803 0.016 0.000 0.828 259 Q CB 0.929 29.675 28.738 0.014 0.000 1.425 259 Q HN 0.068 nan 8.270 nan 0.000 0.449 260 L N 3.524 124.756 121.223 0.015 0.000 2.410 260 L HA 0.588 4.928 4.340 -0.000 0.000 0.273 260 L C -1.093 175.763 176.870 -0.023 0.000 1.152 260 L CA 0.231 55.082 54.840 0.019 0.000 0.855 260 L CB 0.994 43.073 42.059 0.032 0.000 1.129 260 L HN 0.486 nan 8.230 nan 0.000 0.463 261 V N 4.727 124.625 119.914 -0.026 0.000 2.735 261 V HA 0.497 4.617 4.120 -0.000 0.000 0.310 261 V C -0.591 175.454 176.094 -0.082 0.000 1.061 261 V CA -0.895 61.363 62.300 -0.069 0.000 0.913 261 V CB 2.203 34.011 31.823 -0.025 0.000 1.005 261 V HN 0.749 nan 8.190 nan 0.000 0.428 262 N N 2.936 121.548 118.700 -0.146 0.000 2.444 262 N HA 0.347 5.087 4.740 -0.000 0.000 0.262 262 N C -0.691 174.836 175.510 0.028 0.000 0.974 262 N CA -0.369 52.639 53.050 -0.069 0.000 0.933 262 N CB 1.652 40.094 38.487 -0.075 0.000 1.137 262 N HN 0.810 nan 8.380 nan 0.000 0.498 263 E N 2.419 122.630 120.200 0.018 0.000 2.113 263 E HA 0.286 4.636 4.350 -0.000 0.000 0.273 263 E C -0.945 175.652 176.600 -0.005 0.000 0.924 263 E CA -0.682 55.736 56.400 0.031 0.000 0.764 263 E CB 0.912 30.619 29.700 0.013 0.000 1.104 263 E HN 0.156 nan 8.360 nan 0.000 0.406 264 V N 5.207 125.126 119.914 0.009 0.000 2.470 264 V HA 0.086 4.206 4.120 -0.000 0.000 0.276 264 V C 0.058 176.096 176.094 -0.092 0.000 1.040 264 V CA -0.335 61.920 62.300 -0.075 0.000 1.008 264 V CB 1.124 32.901 31.823 -0.076 0.000 0.990 264 V HN 0.503 nan 8.190 nan 0.000 0.477 265 V N 5.078 124.880 119.914 -0.187 0.000 2.394 265 V HA 0.281 4.401 4.120 -0.000 0.000 0.282 265 V C 1.103 177.049 176.094 -0.247 0.000 1.031 265 V CA 0.239 62.425 62.300 -0.190 0.000 0.881 265 V CB 1.755 33.442 31.823 -0.228 0.000 0.982 265 V HN 1.031 nan 8.190 nan 0.000 0.451 266 T N 0.557 115.012 114.554 -0.164 0.000 3.105 266 T HA 0.112 4.462 4.350 -0.000 0.000 0.253 266 T C 0.606 175.232 174.700 -0.124 0.000 1.047 266 T CA -0.168 61.824 62.100 -0.181 0.000 0.944 266 T CB -0.128 68.644 68.868 -0.160 0.000 1.016 266 T HN 0.741 nan 8.240 nan 0.000 0.544 267 E N 2.052 122.198 120.200 -0.089 0.000 2.820 267 E HA -0.045 4.305 4.350 -0.000 0.000 0.251 267 E C -0.432 176.165 176.600 -0.007 0.000 0.944 267 E CA 0.456 56.847 56.400 -0.015 0.000 0.955 267 E CB 0.438 30.178 29.700 0.067 0.000 0.904 267 E HN 0.454 nan 8.360 nan 0.000 0.513 268 K N 4.436 124.834 120.400 -0.003 0.000 2.168 268 K HA 0.447 4.767 4.320 -0.000 0.000 0.239 268 K C -2.179 174.438 176.600 0.029 0.000 0.999 268 K CA -1.811 54.479 56.287 0.006 0.000 0.900 268 K CB 0.983 33.471 32.500 -0.021 0.000 1.111 268 K HN 0.482 nan 8.250 nan 0.000 0.452 269 P HA 0.212 nan 4.420 nan 0.000 0.281 269 P C -1.198 176.082 177.300 -0.034 0.000 1.264 269 P CA -0.675 62.451 63.100 0.043 0.000 0.824 269 P CB 0.572 32.324 31.700 0.087 0.000 1.092 270 K N 1.883 122.236 120.400 -0.078 0.000 2.378 270 K HA 0.217 4.537 4.320 -0.000 0.000 0.288 270 K C -2.127 174.295 176.600 -0.298 0.000 1.057 270 K CA -1.039 55.070 56.287 -0.296 0.000 0.971 270 K CB -0.207 31.998 32.500 -0.492 0.000 0.975 270 K HN 0.352 nan 8.250 nan 0.000 0.475 271 P HA 0.167 nan 4.420 nan 0.000 0.297 271 P C -1.081 176.092 177.300 -0.211 0.000 1.342 271 P CA -0.503 62.516 63.100 -0.136 0.000 0.801 271 P CB 0.577 32.212 31.700 -0.109 0.000 0.920 272 W N 3.623 124.908 121.300 -0.024 0.000 2.332 272 W HA 0.165 4.825 4.660 0.000 0.000 0.306 272 W C 0.502 176.965 176.519 -0.093 0.000 1.149 272 W CA -0.120 57.196 57.345 -0.049 0.000 1.271 272 W CB 1.003 30.442 29.460 -0.036 0.000 1.243 272 W HN 0.405 nan 8.180 nan 0.000 0.459 273 N N 1.924 120.646 118.700 0.037 0.000 2.356 273 N HA -0.015 4.725 4.740 -0.000 0.000 0.178 273 N C -0.601 174.845 175.510 -0.106 0.000 1.075 273 N CA 0.676 53.700 53.050 -0.043 0.000 0.889 273 N CB 0.659 39.116 38.487 -0.049 0.000 0.999 273 N HN 0.424 nan 8.380 nan 0.000 0.464 274 D N -2.220 118.126 120.400 -0.090 0.000 2.552 274 D HA 0.297 4.937 4.640 -0.000 0.000 0.239 274 D C 0.143 176.329 176.300 -0.190 0.000 1.139 274 D CA -0.618 53.271 54.000 -0.184 0.000 0.914 274 D CB 1.418 42.175 40.800 -0.072 0.000 1.461 274 D HN -0.228 nan 8.370 nan 0.000 0.462 275 F N 0.097 120.086 119.950 0.065 0.000 2.293 275 F HA 0.195 4.722 4.527 -0.000 0.000 0.297 275 F C 1.277 177.089 175.800 0.019 0.000 1.089 275 F CA 0.466 58.491 58.000 0.042 0.000 1.377 275 F CB 0.218 39.244 39.000 0.042 0.000 1.051 275 F HN 0.153 nan 8.300 nan 0.000 0.511 276 S N -1.094 114.707 115.700 0.169 0.000 2.643 276 S HA 0.203 4.673 4.470 -0.000 0.000 0.270 276 S C -0.106 174.507 174.600 0.023 0.000 1.166 276 S CA -0.382 57.880 58.200 0.104 0.000 0.815 276 S CB 0.810 64.084 63.200 0.123 0.000 1.139 276 S HN 0.196 nan 8.310 nan 0.000 0.472 277 D N 0.349 120.776 120.400 0.045 0.000 2.312 277 D HA 0.035 4.675 4.640 -0.000 0.000 0.211 277 D C 0.306 176.510 176.300 -0.160 0.000 0.964 277 D CA 1.119 55.093 54.000 -0.044 0.000 0.877 277 D CB -0.431 40.369 40.800 0.000 0.000 0.924 277 D HN 0.498 nan 8.370 nan 0.000 0.515 278 H N -1.232 117.772 119.070 -0.110 0.000 2.502 278 H HA 0.381 4.937 4.556 -0.000 0.000 0.338 278 H C -0.679 174.565 175.328 -0.140 0.000 1.155 278 H CA -0.600 55.387 56.048 -0.102 0.000 1.237 278 H CB 0.764 30.520 29.762 -0.011 0.000 1.534 278 H HN -0.148 nan 8.280 nan 0.000 0.523 279 Y N 1.145 121.548 120.300 0.171 0.000 2.316 279 Y HA 0.286 4.836 4.550 -0.000 0.000 0.324 279 Y C -1.628 174.345 175.900 0.122 0.000 1.267 279 Y CA -2.143 56.042 58.100 0.141 0.000 1.311 279 Y CB 0.023 38.541 38.460 0.096 0.000 1.267 279 Y HN 0.584 nan 8.280 nan 0.000 0.516 280 P HA 0.256 nan 4.420 nan 0.000 0.282 280 P C -1.171 176.192 177.300 0.104 0.000 1.249 280 P CA -0.255 62.925 63.100 0.133 0.000 0.806 280 P CB 0.716 32.461 31.700 0.075 0.000 0.984 281 I N 2.212 122.815 120.570 0.056 0.000 2.377 281 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 281 I C 0.516 176.632 176.117 -0.002 0.000 0.987 281 I CA -0.839 60.474 61.300 0.021 0.000 1.185 281 I CB 1.060 39.065 38.000 0.008 0.000 1.341 281 I HN 0.277 nan 8.210 nan 0.000 0.455 282 K N 4.104 124.493 120.400 -0.018 0.000 2.159 282 K HA 0.803 5.123 4.320 -0.000 0.000 0.266 282 K C -0.817 175.696 176.600 -0.145 0.000 0.975 282 K CA -0.516 55.764 56.287 -0.011 0.000 0.865 282 K CB 1.889 34.441 32.500 0.088 0.000 1.087 282 K HN 0.764 nan 8.250 nan 0.000 0.446 283 A N 3.671 126.418 122.820 -0.121 0.000 2.356 283 A HA 0.684 5.004 4.320 -0.000 0.000 0.310 283 A C -1.602 175.896 177.584 -0.143 0.000 1.075 283 A CA -0.650 51.240 52.037 -0.246 0.000 0.746 283 A CB 0.454 19.377 19.000 -0.128 0.000 1.221 283 A HN 0.783 nan 8.150 nan 0.000 0.443 284 Y N -1.383 118.916 120.300 -0.002 0.000 2.689 284 Y HA 0.697 5.247 4.550 -0.000 0.000 0.333 284 Y C -0.280 175.619 175.900 -0.002 0.000 1.208 284 Y CA -1.143 56.956 58.100 -0.003 0.000 1.055 284 Y CB 1.222 39.679 38.460 -0.004 0.000 1.304 284 Y HN 0.306 nan 8.280 nan 0.000 0.455 285 S N 1.908 117.774 115.700 0.277 0.000 2.567 285 S HA 0.251 4.721 4.470 -0.000 0.000 0.262 285 S C -0.129 174.574 174.600 0.171 0.000 1.237 285 S CA -0.807 57.494 58.200 0.167 0.000 1.093 285 S CB 0.197 63.448 63.200 0.085 0.000 1.095 285 S HN 0.636 nan 8.310 nan 0.000 0.489 286 K N 0.000 120.551 120.400 0.251 0.000 2.780 286 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 286 K CA 0.000 56.391 56.287 0.173 0.000 0.838 286 K CB 0.000 32.596 32.500 0.161 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543