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_G 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 -0.034 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 0.452 114.999 114.554 -0.012 0.000 2.985 8 T HA 0.196 4.546 4.350 0.000 0.000 0.254 8 T C -0.834 173.888 174.700 0.035 0.000 1.021 8 T CA 0.638 62.735 62.100 -0.006 0.000 0.957 8 T CB -0.141 68.741 68.868 0.023 0.000 1.047 8 T HN 0.327 nan 8.240 nan 0.000 0.511 9 D N 1.824 122.253 120.400 0.048 0.000 2.225 9 D HA 0.450 5.090 4.640 0.000 0.000 0.248 9 D C 0.066 176.386 176.300 0.033 0.000 1.096 9 D CA -0.493 53.574 54.000 0.112 0.000 0.863 9 D CB 0.800 41.667 40.800 0.112 0.000 1.156 9 D HN 0.320 nan 8.370 nan 0.000 0.450 10 L N 0.811 122.034 121.223 0.000 0.000 2.440 10 L HA 0.480 4.820 4.340 0.000 0.000 0.262 10 L C 0.618 177.430 176.870 -0.095 0.000 1.072 10 L CA -1.212 53.549 54.840 -0.133 0.000 0.798 10 L CB 0.763 42.626 42.059 -0.327 0.000 1.307 10 L HN 0.270 nan 8.230 nan 0.000 0.475 11 K N 1.765 122.116 120.400 -0.082 0.000 2.540 11 K HA 0.466 4.786 4.320 0.000 0.000 0.218 11 K C -1.271 175.285 176.600 -0.073 0.000 1.017 11 K CA -0.454 55.806 56.287 -0.045 0.000 1.029 11 K CB 0.919 33.427 32.500 0.014 0.000 1.348 11 K HN 0.239 nan 8.250 nan 0.000 0.508 12 L N 1.032 122.171 121.223 -0.141 0.000 2.468 12 L HA 0.410 4.750 4.340 0.000 0.000 0.254 12 L C 0.036 176.842 176.870 -0.107 0.000 1.171 12 L CA -0.678 54.065 54.840 -0.161 0.000 0.809 12 L CB 0.764 42.684 42.059 -0.232 0.000 1.155 12 L HN 0.144 nan 8.230 nan 0.000 0.473 13 V N 0.161 119.991 119.914 -0.141 0.000 2.567 13 V HA 0.350 4.470 4.120 0.000 0.000 0.298 13 V C -0.407 175.586 176.094 -0.168 0.000 1.047 13 V CA -0.498 61.732 62.300 -0.116 0.000 0.880 13 V CB 1.769 33.550 31.823 -0.070 0.000 1.009 13 V HN 0.788 nan 8.190 nan 0.000 0.429 14 S N 3.993 119.624 115.700 -0.115 0.000 2.654 14 S HA 0.698 5.168 4.470 0.000 0.000 0.283 14 S C -0.736 173.859 174.600 -0.009 0.000 1.180 14 S CA -0.239 57.903 58.200 -0.095 0.000 1.021 14 S CB 0.896 64.073 63.200 -0.039 0.000 1.018 14 S HN 0.949 nan 8.310 nan 0.000 0.532 15 H N 2.737 121.734 119.070 -0.122 0.000 3.267 15 H HA 0.161 4.717 4.556 0.000 0.000 0.319 15 H C -1.139 174.204 175.328 0.025 0.000 1.191 15 H CA -0.717 55.307 56.048 -0.040 0.000 1.562 15 H CB 0.385 30.168 29.762 0.035 0.000 2.076 15 H HN 0.682 nan 8.280 nan 0.000 0.429 16 N N 3.915 122.645 118.700 0.049 0.000 2.434 16 N HA -0.039 4.701 4.740 0.000 0.000 0.268 16 N C 0.874 176.222 175.510 -0.270 0.000 1.256 16 N CA 0.487 53.465 53.050 -0.120 0.000 0.914 16 N CB 1.122 39.546 38.487 -0.106 0.000 1.088 16 N HN 0.488 nan 8.380 nan 0.000 0.478 17 V N 2.745 122.499 119.914 -0.266 0.000 3.376 17 V HA 0.218 4.338 4.120 0.000 0.000 0.313 17 V C 0.456 176.506 176.094 -0.074 0.000 1.393 17 V CA -0.503 61.623 62.300 -0.290 0.000 1.125 17 V CB -1.731 29.950 31.823 -0.237 0.000 1.037 17 V HN 0.684 nan 8.190 nan 0.000 0.440 18 Y N 1.726 121.906 120.300 -0.201 0.000 3.108 18 Y HA -0.269 4.281 4.550 0.000 0.000 0.208 18 Y C 0.394 176.200 175.900 -0.156 0.000 1.245 18 Y CA 0.627 58.635 58.100 -0.154 0.000 1.171 18 Y CB -1.187 37.203 38.460 -0.117 0.000 1.331 18 Y HN 0.520 nan 8.280 nan 0.000 0.534 19 M N 2.938 122.374 119.600 -0.275 0.000 2.754 19 M HA 0.277 4.757 4.480 0.000 0.000 0.327 19 M C -0.086 176.095 176.300 -0.199 0.000 1.288 19 M CA -0.221 54.918 55.300 -0.268 0.000 1.324 19 M CB 0.076 32.548 32.600 -0.213 0.000 1.169 19 M HN 0.165 nan 8.290 nan 0.000 0.494 20 L N 0.824 121.821 121.223 -0.377 0.000 2.464 20 L HA 0.147 4.487 4.340 0.000 0.000 0.264 20 L C 1.252 178.097 176.870 -0.041 0.000 1.199 20 L CA -0.125 54.574 54.840 -0.235 0.000 0.818 20 L CB 0.741 42.370 42.059 -0.716 0.000 1.102 20 L HN 0.563 nan 8.230 nan 0.000 0.473 21 S N 0.179 115.930 115.700 0.085 0.000 2.737 21 S HA -0.071 4.400 4.470 0.000 0.000 0.315 21 S C 1.428 176.117 174.600 0.148 0.000 1.236 21 S CA -0.006 58.263 58.200 0.115 0.000 1.093 21 S CB 0.277 63.545 63.200 0.114 0.000 0.832 21 S HN 0.800 nan 8.310 nan 0.000 0.507 22 T N 2.897 117.494 114.554 0.072 0.000 2.977 22 T HA -0.086 4.264 4.350 0.000 0.000 0.271 22 T C 1.596 176.368 174.700 0.121 0.000 1.105 22 T CA 1.323 63.481 62.100 0.096 0.000 1.116 22 T CB -0.327 68.572 68.868 0.051 0.000 0.878 22 T HN 0.449 nan 8.240 nan 0.000 0.509 23 V N 0.835 120.803 119.914 0.090 0.000 2.323 23 V HA 0.031 4.152 4.120 0.000 0.000 0.244 23 V C 2.407 178.503 176.094 0.003 0.000 1.041 23 V CA 1.198 63.529 62.300 0.052 0.000 1.025 23 V CB -0.489 31.355 31.823 0.035 0.000 0.656 23 V HN 0.382 nan 8.190 nan 0.000 0.451 24 L N -1.788 119.415 121.223 -0.034 0.000 2.375 24 L HA 0.143 4.483 4.340 0.000 0.000 0.215 24 L C 0.085 176.668 176.870 -0.478 0.000 1.108 24 L CA 1.061 55.730 54.840 -0.285 0.000 0.830 24 L CB -0.316 41.489 42.059 -0.423 0.000 0.959 24 L HN 0.316 nan 8.230 nan 0.000 0.457 25 Y N -1.201 119.159 120.300 0.101 0.000 2.594 25 Y HA 0.350 4.900 4.550 0.000 0.000 0.338 25 Y C -1.996 174.074 175.900 0.284 0.000 1.019 25 Y CA -1.675 56.556 58.100 0.219 0.000 1.306 25 Y CB 0.977 39.497 38.460 0.101 0.000 1.094 25 Y HN -0.087 nan 8.280 nan 0.000 0.534 26 P HA 0.076 nan 4.420 nan 0.000 0.244 26 P C 0.075 177.488 177.300 0.188 0.000 1.191 26 P CA 0.613 63.841 63.100 0.214 0.000 0.829 26 P CB 0.666 32.439 31.700 0.122 0.000 1.008 27 N N -0.403 118.365 118.700 0.114 0.000 3.025 27 N HA 0.128 4.868 4.740 0.000 0.000 0.315 27 N C -0.743 174.584 175.510 -0.306 0.000 1.511 27 N CA -0.075 52.924 53.050 -0.086 0.000 1.097 27 N CB -0.533 37.850 38.487 -0.173 0.000 1.395 27 N HN 0.209 nan 8.380 nan 0.000 0.511 28 W N -0.938 120.392 121.300 0.051 0.000 2.284 28 W HA 0.289 4.950 4.660 0.000 0.000 0.334 28 W C 1.221 177.762 176.519 0.036 0.000 0.917 28 W CA -0.736 56.632 57.345 0.038 0.000 1.621 28 W CB 0.324 29.804 29.460 0.033 0.000 1.129 28 W HN 0.272 nan 8.180 nan 0.000 0.528 29 G N 1.571 110.497 108.800 0.211 0.000 2.341 29 G HA2 -0.429 3.531 3.960 0.000 0.000 0.292 29 G HA3 -0.429 3.531 3.960 0.000 0.000 0.292 29 G C 0.909 175.896 174.900 0.144 0.000 1.021 29 G CA 0.931 46.137 45.100 0.177 0.000 0.905 29 G HN 0.309 nan 8.290 nan 0.000 0.508 30 Q N -1.470 118.371 119.800 0.069 0.000 2.197 30 Q HA -0.139 4.201 4.340 0.000 0.000 0.207 30 Q C 2.101 178.026 176.000 -0.125 0.000 0.984 30 Q CA 2.302 58.053 55.803 -0.087 0.000 0.869 30 Q CB -0.266 28.316 28.738 -0.260 0.000 0.906 30 Q HN 0.800 nan 8.270 nan 0.000 0.426 31 Y N 0.329 120.666 120.300 0.062 0.000 2.130 31 Y HA -0.107 4.443 4.550 0.000 0.000 0.287 31 Y C 2.000 177.929 175.900 0.048 0.000 1.124 31 Y CA 1.089 59.214 58.100 0.042 0.000 1.118 31 Y CB -0.227 38.258 38.460 0.041 0.000 0.994 31 Y HN -0.025 nan 8.280 nan 0.000 0.497 32 K N -0.002 120.539 120.400 0.234 0.000 2.113 32 K HA -0.213 4.107 4.320 0.000 0.000 0.208 32 K C 2.137 178.815 176.600 0.131 0.000 1.047 32 K CA 1.656 58.040 56.287 0.162 0.000 0.928 32 K CB -0.232 32.356 32.500 0.147 0.000 0.716 32 K HN 0.281 nan 8.250 nan 0.000 0.446 33 R N 0.030 120.603 120.500 0.121 0.000 2.119 33 R HA 0.026 4.366 4.340 0.000 0.000 0.222 33 R C 2.330 178.680 176.300 0.084 0.000 1.088 33 R CA 0.794 56.961 56.100 0.110 0.000 0.984 33 R CB -0.133 30.237 30.300 0.117 0.000 0.884 33 R HN 0.171 nan 8.270 nan 0.000 0.447 34 A N 1.425 124.276 122.820 0.051 0.000 1.933 34 A HA -0.186 4.134 4.320 0.000 0.000 0.218 34 A C 1.401 179.012 177.584 0.045 0.000 1.175 34 A CA 1.669 53.716 52.037 0.016 0.000 0.628 34 A CB -0.234 18.758 19.000 -0.013 0.000 0.814 34 A HN 0.137 nan 8.150 nan 0.000 0.444 35 D N 0.009 120.453 120.400 0.073 0.000 2.103 35 D HA -0.074 4.566 4.640 0.000 0.000 0.199 35 D C 1.962 178.307 176.300 0.074 0.000 0.978 35 D CA 0.850 54.891 54.000 0.068 0.000 0.829 35 D CB -0.407 40.438 40.800 0.074 0.000 0.981 35 D HN 0.408 nan 8.370 nan 0.000 0.464 36 L N 0.679 121.959 121.223 0.095 0.000 2.043 36 L HA -0.195 4.145 4.340 0.000 0.000 0.212 36 L C 2.492 179.431 176.870 0.116 0.000 1.075 36 L CA 0.841 55.748 54.840 0.112 0.000 0.752 36 L CB -0.296 41.843 42.059 0.133 0.000 0.891 36 L HN 0.083 nan 8.230 nan 0.000 0.432 37 I N -0.513 120.131 120.570 0.123 0.000 2.179 37 I HA -0.212 3.958 4.170 0.000 0.000 0.242 37 I C 2.604 178.743 176.117 0.036 0.000 1.088 37 I CA 1.464 62.842 61.300 0.131 0.000 1.357 37 I CB -0.983 37.126 38.000 0.182 0.000 1.051 37 I HN 0.307 nan 8.210 nan 0.000 0.409 38 G N 0.126 108.953 108.800 0.044 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 1.535 176.445 174.900 0.016 0.000 1.121 38 G CA 0.543 45.663 45.100 0.033 0.000 0.758 38 G HN 0.472 nan 8.290 nan 0.000 0.559 39 Q N 0.219 120.035 119.800 0.025 0.000 2.376 39 Q HA 0.140 4.480 4.340 0.000 0.000 0.206 39 Q C 1.829 177.841 176.000 0.019 0.000 0.921 39 Q CA 0.233 56.054 55.803 0.029 0.000 0.911 39 Q CB 0.323 29.093 28.738 0.052 0.000 1.032 39 Q HN 0.510 nan 8.270 nan 0.000 0.510 40 S N -0.397 115.301 115.700 -0.003 0.000 2.589 40 S HA 0.020 4.490 4.470 0.000 0.000 0.256 40 S C 1.000 175.570 174.600 -0.051 0.000 1.383 40 S CA 0.063 58.259 58.200 -0.006 0.000 0.983 40 S CB 1.033 64.204 63.200 -0.049 0.000 0.908 40 S HN 0.095 nan 8.310 nan 0.000 0.572 41 S N 0.590 116.300 115.700 0.016 0.000 2.421 41 S HA 0.029 4.499 4.470 0.000 0.000 0.224 41 S C 1.601 176.207 174.600 0.011 0.000 1.035 41 S CA 0.769 58.983 58.200 0.024 0.000 0.953 41 S CB -0.770 62.471 63.200 0.068 0.000 0.810 41 S HN 0.893 nan 8.310 nan 0.000 0.497 42 Y N 1.318 121.637 120.300 0.031 0.000 2.256 42 Y HA -0.010 4.540 4.550 0.000 0.000 0.288 42 Y C 1.922 177.840 175.900 0.031 0.000 1.155 42 Y CA 0.704 58.810 58.100 0.011 0.000 1.203 42 Y CB -0.512 37.928 38.460 -0.033 0.000 0.980 42 Y HN 0.189 nan 8.280 nan 0.000 0.530 43 I N 0.951 121.140 120.570 -0.635 0.000 2.830 43 I HA -0.035 4.135 4.170 0.000 0.000 0.263 43 I C 0.512 176.638 176.117 0.013 0.000 1.230 43 I CA 0.282 61.362 61.300 -0.366 0.000 1.480 43 I CB -0.486 37.267 38.000 -0.412 0.000 1.095 43 I HN 0.113 nan 8.210 nan 0.000 0.455 44 K N 1.398 121.807 120.400 0.015 0.000 2.118 44 K HA 0.226 4.546 4.320 0.000 0.000 0.264 44 K C 0.245 176.904 176.600 0.098 0.000 1.000 44 K CA -0.353 55.979 56.287 0.074 0.000 0.929 44 K CB 0.378 32.891 32.500 0.021 0.000 1.021 44 K HN 0.045 nan 8.250 nan 0.000 0.463 45 N N 1.258 120.004 118.700 0.076 0.000 2.776 45 N HA -0.166 4.574 4.740 0.000 0.000 0.249 45 N C -1.020 174.558 175.510 0.113 0.000 1.111 45 N CA 0.682 53.769 53.050 0.062 0.000 0.711 45 N CB -1.375 37.138 38.487 0.043 0.000 1.065 45 N HN 0.658 nan 8.380 nan 0.000 0.556 46 N N 0.106 118.939 118.700 0.221 0.000 2.741 46 N HA 0.334 5.074 4.740 0.000 0.000 0.310 46 N C 0.621 176.314 175.510 0.305 0.000 1.295 46 N CA -0.421 52.759 53.050 0.216 0.000 0.893 46 N CB 0.900 39.484 38.487 0.162 0.000 1.247 46 N HN -0.108 nan 8.380 nan 0.000 0.596 47 D N -0.319 120.210 120.400 0.215 0.000 2.431 47 D HA 0.182 4.822 4.640 0.000 0.000 0.227 47 D C -0.112 176.322 176.300 0.223 0.000 1.030 47 D CA 0.803 54.956 54.000 0.253 0.000 0.897 47 D CB 1.131 41.980 40.800 0.081 0.000 1.058 47 D HN 0.082 nan 8.370 nan 0.000 0.500 48 V N 1.075 121.006 119.914 0.028 0.000 2.888 48 V HA 0.384 4.504 4.120 0.000 0.000 0.309 48 V C -0.604 175.334 176.094 -0.259 0.000 1.114 48 V CA -0.851 61.393 62.300 -0.094 0.000 0.940 48 V CB 3.122 34.865 31.823 -0.134 0.000 1.021 48 V HN -0.275 nan 8.190 nan 0.000 0.426 49 V N 5.100 124.776 119.914 -0.397 0.000 2.540 49 V HA 0.556 4.676 4.120 0.000 0.000 0.302 49 V C -0.419 175.388 176.094 -0.478 0.000 1.035 49 V CA -0.456 61.533 62.300 -0.519 0.000 0.873 49 V CB 2.005 33.362 31.823 -0.776 0.000 0.992 49 V HN 0.687 nan 8.190 nan 0.000 0.428 50 I N 4.867 125.174 120.570 -0.438 0.000 2.354 50 I HA 0.460 4.630 4.170 0.000 0.000 0.292 50 I C -0.846 175.028 176.117 -0.405 0.000 0.989 50 I CA -0.181 60.948 61.300 -0.285 0.000 1.188 50 I CB 1.235 39.169 38.000 -0.110 0.000 1.342 50 I HN 0.394 nan 8.210 nan 0.000 0.457 51 F N 4.551 124.495 119.950 -0.010 0.000 2.470 51 F HA 0.494 5.022 4.527 0.000 0.000 0.329 51 F C 0.467 176.219 175.800 -0.080 0.000 1.072 51 F CA -0.525 57.449 58.000 -0.044 0.000 0.989 51 F CB 1.180 40.142 39.000 -0.062 0.000 1.193 51 F HN 0.405 nan 8.300 nan 0.000 0.481 52 N N 0.059 118.794 118.700 0.058 0.000 2.509 52 N HA 0.215 4.956 4.740 0.000 0.000 0.280 52 N C -0.830 174.477 175.510 -0.339 0.000 1.306 52 N CA -0.723 52.234 53.050 -0.155 0.000 0.782 52 N CB 1.650 39.982 38.487 -0.260 0.000 1.493 52 N HN 0.595 nan 8.380 nan 0.000 0.498 53 E N -0.270 119.576 120.200 -0.590 0.000 2.257 53 E HA -0.240 4.110 4.350 0.000 0.000 0.224 53 E C -0.667 175.394 176.600 -0.899 0.000 1.286 53 E CA 0.326 56.103 56.400 -1.038 0.000 0.716 53 E CB -1.004 28.467 29.700 -0.382 0.000 1.159 53 E HN 0.519 nan 8.360 nan 0.000 0.367 54 A N 0.375 122.772 122.820 -0.706 0.000 3.157 54 A HA 0.388 4.708 4.320 0.000 0.000 0.276 54 A C 0.525 177.928 177.584 -0.302 0.000 1.524 54 A CA -0.402 51.397 52.037 -0.396 0.000 1.236 54 A CB -0.318 18.531 19.000 -0.251 0.000 1.173 54 A HN 0.227 nan 8.150 nan 0.000 0.595 55 F N 0.110 120.020 119.950 -0.066 0.000 2.147 55 F HA 0.043 4.570 4.527 0.000 0.000 0.291 55 F C 1.182 176.955 175.800 -0.045 0.000 1.093 55 F CA 0.397 58.373 58.000 -0.040 0.000 1.263 55 F CB -0.473 38.496 39.000 -0.050 0.000 1.036 55 F HN 0.485 nan 8.300 nan 0.000 0.481 56 D N 0.625 121.086 120.400 0.103 0.000 2.450 56 D HA -0.027 4.613 4.640 0.000 0.000 0.247 56 D C 1.113 177.421 176.300 0.013 0.000 1.162 56 D CA 0.171 54.189 54.000 0.031 0.000 0.879 56 D CB 0.464 41.224 40.800 -0.067 0.000 1.163 56 D HN -0.045 nan 8.370 nan 0.000 0.472 57 N N 3.182 121.909 118.700 0.045 0.000 2.069 57 N HA -0.137 4.603 4.740 0.000 0.000 0.191 57 N C 1.813 177.354 175.510 0.052 0.000 1.031 57 N CA 1.301 54.381 53.050 0.049 0.000 0.852 57 N CB -0.747 37.777 38.487 0.061 0.000 1.018 57 N HN 0.592 nan 8.380 nan 0.000 0.423 58 G N 0.855 109.710 108.800 0.091 0.000 2.524 58 G HA2 -0.157 3.803 3.960 0.000 0.000 0.215 58 G HA3 -0.157 3.803 3.960 0.000 0.000 0.215 58 G C 1.668 176.674 174.900 0.176 0.000 1.239 58 G CA 1.695 46.920 45.100 0.209 0.000 0.798 58 G HN 0.475 nan 8.290 nan 0.000 0.557 59 A N 0.200 122.977 122.820 -0.071 0.000 1.978 59 A HA -0.009 4.311 4.320 0.000 0.000 0.220 59 A C 2.658 180.178 177.584 -0.108 0.000 1.170 59 A CA 2.277 54.210 52.037 -0.175 0.000 0.636 59 A CB -0.735 17.985 19.000 -0.467 0.000 0.810 59 A HN 0.336 nan 8.150 nan 0.000 0.448 60 S N -0.483 115.156 115.700 -0.103 0.000 2.368 60 S HA -0.248 4.222 4.470 0.000 0.000 0.226 60 S C 1.844 176.388 174.600 -0.093 0.000 1.044 60 S CA 1.966 60.097 58.200 -0.114 0.000 1.062 60 S CB -0.422 62.742 63.200 -0.059 0.000 0.931 60 S HN 0.801 nan 8.310 nan 0.000 0.440 61 D N 0.466 120.849 120.400 -0.028 0.000 2.084 61 D HA -0.119 4.521 4.640 0.000 0.000 0.196 61 D C 2.001 178.294 176.300 -0.012 0.000 0.985 61 D CA 1.327 55.319 54.000 -0.013 0.000 0.826 61 D CB -0.189 40.622 40.800 0.019 0.000 0.978 61 D HN 0.077 nan 8.370 nan 0.000 0.456 62 K N -0.048 120.370 120.400 0.029 0.000 2.059 62 K HA -0.174 4.146 4.320 0.000 0.000 0.212 62 K C 1.996 178.588 176.600 -0.013 0.000 1.050 62 K CA 1.210 57.523 56.287 0.044 0.000 0.927 62 K CB -0.943 31.640 32.500 0.138 0.000 0.714 62 K HN 0.255 nan 8.250 nan 0.000 0.447 63 L N 0.565 121.741 121.223 -0.078 0.000 1.948 63 L HA -0.062 4.278 4.340 0.000 0.000 0.212 63 L C 2.046 178.825 176.870 -0.152 0.000 1.074 63 L CA 1.715 56.458 54.840 -0.162 0.000 0.753 63 L CB -0.879 40.975 42.059 -0.342 0.000 0.888 63 L HN 0.301 nan 8.230 nan 0.000 0.432 64 L N -0.681 120.436 121.223 -0.177 0.000 2.137 64 L HA -0.291 4.050 4.340 0.000 0.000 0.213 64 L C 2.710 179.570 176.870 -0.015 0.000 1.085 64 L CA 1.572 56.362 54.840 -0.083 0.000 0.760 64 L CB -0.815 41.204 42.059 -0.066 0.000 0.893 64 L HN 0.488 nan 8.230 nan 0.000 0.434 65 S N 0.033 115.721 115.700 -0.021 0.000 2.345 65 S HA -0.141 4.329 4.470 0.000 0.000 0.219 65 S C 1.768 176.376 174.600 0.013 0.000 1.031 65 S CA 1.388 59.586 58.200 -0.003 0.000 0.984 65 S CB -0.139 63.058 63.200 -0.004 0.000 0.874 65 S HN 0.451 nan 8.310 nan 0.000 0.451 66 N N 1.542 120.250 118.700 0.013 0.000 2.091 66 N HA -0.122 4.618 4.740 0.000 0.000 0.193 66 N C 1.551 177.095 175.510 0.057 0.000 1.021 66 N CA 1.784 54.850 53.050 0.028 0.000 0.862 66 N CB -0.871 37.631 38.487 0.026 0.000 1.018 66 N HN 0.559 nan 8.380 nan 0.000 0.429 67 V N -1.828 118.143 119.914 0.094 0.000 3.577 67 V HA 0.235 4.355 4.120 0.000 0.000 0.294 67 V C 1.707 177.921 176.094 0.200 0.000 1.317 67 V CA 0.320 62.736 62.300 0.193 0.000 1.169 67 V CB -0.446 31.546 31.823 0.283 0.000 1.011 67 V HN 0.064 nan 8.190 nan 0.000 0.426 68 K N 0.813 121.272 120.400 0.098 0.000 2.155 68 K HA -0.047 4.273 4.320 0.000 0.000 0.203 68 K C 2.122 178.739 176.600 0.028 0.000 1.052 68 K CA 1.021 57.347 56.287 0.064 0.000 0.948 68 K CB -0.016 32.492 32.500 0.014 0.000 0.728 68 K HN 0.477 nan 8.250 nan 0.000 0.448 69 K N 0.526 120.930 120.400 0.008 0.000 2.009 69 K HA -0.235 4.086 4.320 0.000 0.000 0.210 69 K C 2.070 178.622 176.600 -0.080 0.000 1.049 69 K CA 1.905 58.170 56.287 -0.035 0.000 0.929 69 K CB -0.073 32.407 32.500 -0.034 0.000 0.714 69 K HN 0.328 nan 8.250 nan 0.000 0.440 70 E N -0.448 119.677 120.200 -0.125 0.000 2.190 70 E HA -0.074 4.276 4.350 0.000 0.000 0.191 70 E C -0.259 176.032 176.600 -0.516 0.000 0.978 70 E CA 0.378 56.563 56.400 -0.360 0.000 0.839 70 E CB 0.354 29.749 29.700 -0.508 0.000 0.787 70 E HN 0.235 nan 8.360 nan 0.000 0.473 71 Y N -0.302 120.025 120.300 0.045 0.000 2.837 71 Y HA 0.316 4.866 4.550 0.000 0.000 0.356 71 Y C -2.139 173.815 175.900 0.089 0.000 1.035 71 Y CA -2.482 55.671 58.100 0.088 0.000 1.165 71 Y CB 1.266 39.781 38.460 0.092 0.000 1.147 71 Y HN 0.099 nan 8.280 nan 0.000 0.628 72 P HA -0.154 nan 4.420 nan 0.000 0.217 72 P C -0.475 176.764 177.300 -0.102 0.000 1.150 72 P CA 1.477 64.546 63.100 -0.051 0.000 0.832 72 P CB 0.117 31.670 31.700 -0.244 0.000 0.787 73 Y N 0.308 120.640 120.300 0.052 0.000 2.452 73 Y HA 0.288 4.838 4.550 0.000 0.000 0.348 73 Y C 1.109 177.032 175.900 0.038 0.000 0.985 73 Y CA -0.338 57.782 58.100 0.034 0.000 1.214 73 Y CB 0.117 38.599 38.460 0.038 0.000 1.136 73 Y HN -0.014 nan 8.280 nan 0.000 0.523 74 Q N 1.132 120.990 119.800 0.096 0.000 2.552 74 Q HA 0.601 4.941 4.340 0.000 0.000 0.289 74 Q C -0.513 175.467 176.000 -0.033 0.000 1.097 74 Q CA -1.242 54.593 55.803 0.053 0.000 0.812 74 Q CB 2.424 31.181 28.738 0.032 0.000 1.460 74 Q HN 0.679 nan 8.270 nan 0.000 0.452 75 T N -2.568 111.947 114.554 -0.065 0.000 2.940 75 T HA 0.672 5.022 4.350 0.000 0.000 0.288 75 T C -2.521 171.989 174.700 -0.317 0.000 1.045 75 T CA -2.031 59.910 62.100 -0.265 0.000 1.018 75 T CB 1.275 70.046 68.868 -0.163 0.000 1.151 75 T HN 0.190 nan 8.240 nan 0.000 0.529 76 P HA 0.325 nan 4.420 nan 0.000 0.275 76 P C -0.705 176.641 177.300 0.077 0.000 1.270 76 P CA -0.693 62.205 63.100 -0.337 0.000 0.791 76 P CB 0.217 31.575 31.700 -0.569 0.000 1.089 77 V N 1.388 121.423 119.914 0.201 0.000 2.461 77 V HA 0.059 4.179 4.120 0.000 0.000 0.275 77 V C 0.582 176.932 176.094 0.427 0.000 1.047 77 V CA -0.606 61.857 62.300 0.271 0.000 0.955 77 V CB 0.510 32.422 31.823 0.148 0.000 0.988 77 V HN 0.391 nan 8.190 nan 0.000 0.471 78 L N 5.914 127.362 121.223 0.375 0.000 2.653 78 L HA 0.315 4.655 4.340 0.000 0.000 0.288 78 L C 1.271 178.219 176.870 0.131 0.000 1.243 78 L CA 1.730 56.668 54.840 0.163 0.000 0.906 78 L CB -0.289 41.785 42.059 0.024 0.000 1.154 78 L HN 1.044 nan 8.230 nan 0.000 0.498 79 G N 3.418 112.260 108.800 0.071 0.000 2.168 79 G HA2 -0.396 3.564 3.960 0.000 0.000 0.257 79 G HA3 -0.396 3.564 3.960 0.000 0.000 0.257 79 G C 1.214 176.246 174.900 0.219 0.000 0.997 79 G CA 0.872 46.062 45.100 0.151 0.000 0.708 79 G HN 0.895 nan 8.290 nan 0.000 0.520 80 R N 0.382 121.054 120.500 0.286 0.000 2.057 80 R HA 0.320 4.660 4.340 0.000 0.000 0.224 80 R C 1.592 178.066 176.300 0.289 0.000 1.136 80 R CA 1.770 58.013 56.100 0.240 0.000 0.968 80 R CB 0.010 30.435 30.300 0.208 0.000 0.863 80 R HN 0.870 nan 8.270 nan 0.000 0.433 81 S N -1.980 113.936 115.700 0.360 0.000 2.671 81 S HA 0.159 4.629 4.470 0.000 0.000 0.277 81 S C -0.208 174.535 174.600 0.238 0.000 1.165 81 S CA -0.971 57.411 58.200 0.303 0.000 0.822 81 S CB 1.753 65.067 63.200 0.190 0.000 1.150 81 S HN 0.254 nan 8.310 nan 0.000 0.479 82 Q N 0.653 120.478 119.800 0.042 0.000 2.360 82 Q HA 0.243 4.583 4.340 0.000 0.000 0.202 82 Q C -0.135 175.948 176.000 0.138 0.000 0.915 82 Q CA 0.086 55.852 55.803 -0.061 0.000 0.943 82 Q CB 0.242 28.820 28.738 -0.266 0.000 1.064 82 Q HN 0.651 nan 8.270 nan 0.000 0.511 83 S N -0.218 115.566 115.700 0.139 0.000 2.554 83 S HA 0.529 4.999 4.470 0.000 0.000 0.278 83 S C 1.012 175.598 174.600 -0.023 0.000 1.242 83 S CA -0.038 58.199 58.200 0.060 0.000 1.051 83 S CB 1.497 64.712 63.200 0.026 0.000 0.986 83 S HN 0.486 nan 8.310 nan 0.000 0.502 84 G N 0.736 109.490 108.800 -0.077 0.000 2.176 84 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 84 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 84 G C -0.388 174.317 174.900 -0.325 0.000 0.979 84 G CA -0.403 44.559 45.100 -0.229 0.000 0.641 84 G HN 0.637 nan 8.290 nan 0.000 0.530 85 W N 0.742 122.038 121.300 -0.006 0.000 2.469 85 W HA 0.647 5.307 4.660 0.000 0.000 0.320 85 W C 0.690 177.215 176.519 0.010 0.000 1.086 85 W CA -0.726 56.619 57.345 0.001 0.000 1.211 85 W CB 1.159 30.599 29.460 -0.033 0.000 1.298 85 W HN -0.087 nan 8.180 nan 0.000 0.525 86 D N 1.280 121.863 120.400 0.305 0.000 2.264 86 D HA -0.077 4.563 4.640 0.000 0.000 0.208 86 D C 0.226 176.633 176.300 0.178 0.000 0.966 86 D CA 1.428 55.550 54.000 0.204 0.000 0.864 86 D CB 0.351 41.273 40.800 0.203 0.000 0.933 86 D HN 0.240 nan 8.370 nan 0.000 0.499 87 K N -1.417 119.101 120.400 0.197 0.000 2.598 87 K HA 0.240 4.560 4.320 0.000 0.000 0.271 87 K C -1.709 174.888 176.600 -0.005 0.000 0.947 87 K CA -0.421 55.924 56.287 0.097 0.000 0.854 87 K CB 1.827 34.399 32.500 0.120 0.000 1.401 87 K HN -0.286 nan 8.250 nan 0.000 0.415 88 T N 2.905 117.402 114.554 -0.094 0.000 3.009 88 T HA 0.232 4.582 4.350 0.000 0.000 0.346 88 T C -1.102 173.466 174.700 -0.221 0.000 1.092 88 T CA -0.807 61.144 62.100 -0.248 0.000 1.080 88 T CB 0.587 69.244 68.868 -0.352 0.000 1.037 88 T HN 0.571 nan 8.240 nan 0.000 0.487 89 E N 1.841 121.887 120.200 -0.257 0.000 2.299 89 E HA 0.815 5.165 4.350 0.000 0.000 0.260 89 E C 0.412 176.677 176.600 -0.558 0.000 0.944 89 E CA -1.316 54.922 56.400 -0.270 0.000 0.815 89 E CB 1.798 31.436 29.700 -0.105 0.000 1.252 89 E HN 0.699 nan 8.360 nan 0.000 0.418 90 G N 0.386 108.881 108.800 -0.508 0.000 2.660 90 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 90 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 90 G C -0.324 174.436 174.900 -0.232 0.000 1.345 90 G CA -0.213 44.553 45.100 -0.556 0.000 0.877 90 G HN 0.470 nan 8.290 nan 0.000 0.549 91 S N 0.502 116.117 115.700 -0.141 0.000 3.697 91 S HA 0.301 4.772 4.470 0.000 0.000 0.207 91 S C 0.184 174.754 174.600 -0.050 0.000 1.459 91 S CA 0.062 58.229 58.200 -0.055 0.000 1.122 91 S CB -0.369 62.820 63.200 -0.018 0.000 1.311 91 S HN 0.754 nan 8.310 nan 0.000 0.487 92 Y N 2.426 122.628 120.300 -0.164 0.000 2.632 92 Y HA 0.213 4.763 4.550 0.000 0.000 0.329 92 Y C 0.432 176.279 175.900 -0.087 0.000 1.174 92 Y CA 0.348 58.361 58.100 -0.145 0.000 1.469 92 Y CB 0.317 38.674 38.460 -0.173 0.000 1.242 92 Y HN 0.275 nan 8.280 nan 0.000 0.540 93 S N 3.457 118.758 115.700 -0.664 0.000 2.503 93 S HA 0.388 4.859 4.470 0.000 0.000 0.301 93 S C 0.325 174.534 174.600 -0.651 0.000 1.087 93 S CA -0.546 57.376 58.200 -0.464 0.000 1.042 93 S CB 1.696 64.748 63.200 -0.246 0.000 1.043 93 S HN 0.825 nan 8.310 nan 0.000 0.489 94 S N 1.528 117.066 115.700 -0.269 0.000 2.458 94 S HA -0.001 4.470 4.470 0.000 0.000 0.223 94 S C 1.643 176.177 174.600 -0.110 0.000 1.019 94 S CA 1.002 59.120 58.200 -0.137 0.000 0.937 94 S CB -0.018 63.212 63.200 0.049 0.000 0.788 94 S HN 0.936 nan 8.310 nan 0.000 0.511 95 T N 0.930 115.421 114.554 -0.105 0.000 3.272 95 T HA 0.282 4.632 4.350 0.000 0.000 0.250 95 T C 0.388 175.033 174.700 -0.091 0.000 1.082 95 T CA -0.343 61.712 62.100 -0.075 0.000 0.968 95 T CB -0.807 68.029 68.868 -0.055 0.000 1.015 95 T HN 0.131 nan 8.240 nan 0.000 0.563 96 V N -1.947 117.892 119.914 -0.125 0.000 2.966 96 V HA 0.901 5.021 4.120 0.000 0.000 0.317 96 V C 1.688 177.720 176.094 -0.104 0.000 1.070 96 V CA -0.694 61.534 62.300 -0.119 0.000 1.008 96 V CB 0.575 32.313 31.823 -0.142 0.000 1.070 96 V HN 0.190 nan 8.190 nan 0.000 0.457 97 A N 1.070 123.826 122.820 -0.107 0.000 1.832 97 A HA 0.054 4.374 4.320 0.000 0.000 0.214 97 A C 1.179 178.708 177.584 -0.092 0.000 1.200 97 A CA 1.822 53.798 52.037 -0.102 0.000 0.610 97 A CB -0.455 18.468 19.000 -0.130 0.000 0.842 97 A HN 1.000 nan 8.150 nan 0.000 0.444 98 E N -0.750 119.380 120.200 -0.117 0.000 2.299 98 E HA 0.449 4.800 4.350 0.000 0.000 0.260 98 E C -0.940 175.643 176.600 -0.029 0.000 0.944 98 E CA -0.372 55.968 56.400 -0.100 0.000 0.815 98 E CB 1.271 30.809 29.700 -0.270 0.000 1.252 98 E HN 0.496 nan 8.360 nan 0.000 0.418 99 D N -0.375 120.082 120.400 0.095 0.000 2.469 99 D HA 0.307 4.947 4.640 0.000 0.000 0.278 99 D C 1.009 177.474 176.300 0.275 0.000 1.231 99 D CA -0.295 53.797 54.000 0.153 0.000 1.075 99 D CB 0.069 40.983 40.800 0.190 0.000 1.121 99 D HN 0.456 nan 8.370 nan 0.000 0.571 100 G N -2.497 106.444 108.800 0.236 0.000 2.712 100 G HA2 0.295 4.255 3.960 0.000 0.000 0.212 100 G HA3 0.295 4.255 3.960 0.000 0.000 0.212 100 G C 1.194 176.287 174.900 0.321 0.000 1.142 100 G CA 0.008 45.263 45.100 0.259 0.000 0.789 100 G HN 1.084 nan 8.290 nan 0.000 0.535 101 G N -0.872 108.050 108.800 0.205 0.000 2.283 101 G HA2 -0.187 3.773 3.960 0.000 0.000 0.280 101 G HA3 -0.187 3.773 3.960 0.000 0.000 0.280 101 G C -0.019 174.805 174.900 -0.127 0.000 1.029 101 G CA 0.442 45.401 45.100 -0.235 0.000 0.840 101 G HN 0.789 nan 8.290 nan 0.000 0.505 102 V N -0.254 119.693 119.914 0.055 0.000 2.540 102 V HA 0.903 5.023 4.120 0.000 0.000 0.302 102 V C 0.363 176.560 176.094 0.172 0.000 1.035 102 V CA -0.079 62.288 62.300 0.111 0.000 0.873 102 V CB 1.670 33.578 31.823 0.140 0.000 0.992 102 V HN 1.342 nan 8.190 nan 0.000 0.428 103 A N 5.387 128.328 122.820 0.202 0.000 2.539 103 A HA 0.940 5.260 4.320 0.000 0.000 0.296 103 A C -1.322 176.394 177.584 0.221 0.000 1.073 103 A CA -0.552 51.625 52.037 0.232 0.000 0.700 103 A CB 1.593 20.710 19.000 0.195 0.000 1.296 103 A HN 0.705 nan 8.150 nan 0.000 0.405 104 I N 1.719 122.394 120.570 0.176 0.000 2.436 104 I HA 0.525 4.696 4.170 0.000 0.000 0.289 104 I C -0.057 176.114 176.117 0.091 0.000 1.010 104 I CA -0.996 60.362 61.300 0.097 0.000 1.098 104 I CB 1.925 39.971 38.000 0.077 0.000 1.266 104 I HN 0.621 nan 8.210 nan 0.000 0.434 105 V N 2.397 122.343 119.914 0.054 0.000 3.093 105 V HA 0.899 5.019 4.120 0.000 0.000 0.320 105 V C -0.306 175.828 176.094 0.067 0.000 1.093 105 V CA -0.392 61.962 62.300 0.089 0.000 1.016 105 V CB 1.904 33.803 31.823 0.128 0.000 1.096 105 V HN 0.786 nan 8.190 nan 0.000 0.452 106 S N 0.424 116.263 115.700 0.231 0.000 2.542 106 S HA 0.406 4.876 4.470 0.000 0.000 0.276 106 S C 0.126 174.974 174.600 0.414 0.000 1.148 106 S CA -0.145 58.226 58.200 0.285 0.000 0.886 106 S CB 2.018 65.312 63.200 0.158 0.000 1.109 106 S HN 1.089 nan 8.310 nan 0.000 0.458 107 K N 2.344 122.992 120.400 0.413 0.000 2.103 107 K HA 0.135 4.455 4.320 0.000 0.000 0.204 107 K C -0.274 176.285 176.600 -0.069 0.000 1.052 107 K CA 1.168 57.543 56.287 0.147 0.000 0.945 107 K CB -0.058 32.467 32.500 0.042 0.000 0.722 107 K HN 0.664 nan 8.250 nan 0.000 0.443 108 Y N 0.331 120.544 120.300 -0.145 0.000 2.488 108 Y HA 0.335 4.885 4.550 0.000 0.000 0.325 108 Y C -2.144 173.273 175.900 -0.804 0.000 1.204 108 Y CA -3.372 54.494 58.100 -0.390 0.000 1.229 108 Y CB 0.781 39.105 38.460 -0.228 0.000 1.274 108 Y HN -0.074 nan 8.280 nan 0.000 0.493 109 P HA 0.070 nan 4.420 nan 0.000 0.267 109 P C -0.722 176.393 177.300 -0.308 0.000 1.205 109 P CA 0.382 62.878 63.100 -1.008 0.000 0.765 109 P CB 0.354 31.798 31.700 -0.427 0.000 0.828 110 I N 4.248 124.781 120.570 -0.061 0.000 2.291 110 I HA 0.119 4.289 4.170 0.000 0.000 0.292 110 I C 1.447 177.586 176.117 0.038 0.000 1.064 110 I CA -0.032 61.275 61.300 0.011 0.000 1.269 110 I CB 0.497 38.542 38.000 0.075 0.000 1.418 110 I HN 0.300 nan 8.210 nan 0.000 0.485 111 K N 4.094 124.497 120.400 0.006 0.000 2.296 111 K HA 0.056 4.376 4.320 0.000 0.000 0.200 111 K C 0.465 177.114 176.600 0.081 0.000 1.048 111 K CA 0.741 57.052 56.287 0.040 0.000 0.966 111 K CB 0.340 32.854 32.500 0.024 0.000 0.754 111 K HN 0.554 nan 8.250 nan 0.000 0.466 112 E N 1.038 121.292 120.200 0.091 0.000 2.321 112 E HA 0.118 4.469 4.350 0.000 0.000 0.281 112 E C -1.813 174.899 176.600 0.186 0.000 0.910 112 E CA -0.726 55.778 56.400 0.173 0.000 0.770 112 E CB 1.330 31.195 29.700 0.275 0.000 1.225 112 E HN -0.041 nan 8.360 nan 0.000 0.417 113 K N 4.802 125.353 120.400 0.251 0.000 2.397 113 K HA 0.626 4.946 4.320 0.000 0.000 0.253 113 K C -0.804 176.109 176.600 0.521 0.000 0.932 113 K CA -0.782 55.715 56.287 0.350 0.000 0.795 113 K CB 1.658 34.302 32.500 0.241 0.000 1.159 113 K HN 0.358 nan 8.250 nan 0.000 0.424 114 I N 2.667 123.565 120.570 0.547 0.000 2.619 114 I HA 0.166 4.336 4.170 0.000 0.000 0.292 114 I C -0.682 175.383 176.117 -0.087 0.000 1.100 114 I CA -0.955 60.537 61.300 0.320 0.000 1.043 114 I CB 2.628 40.858 38.000 0.383 0.000 1.239 114 I HN 0.752 nan 8.210 nan 0.000 0.420 115 Q N 5.116 124.581 119.800 -0.558 0.000 2.297 115 Q HA 0.565 4.905 4.340 0.000 0.000 0.268 115 Q C -1.214 174.365 176.000 -0.702 0.000 1.045 115 Q CA -0.749 54.499 55.803 -0.925 0.000 0.861 115 Q CB 2.901 30.654 28.738 -1.643 0.000 1.344 115 Q HN 0.573 nan 8.270 nan 0.000 0.452 116 H N 1.115 119.591 119.070 -0.990 0.000 3.017 116 H HA 0.350 4.907 4.556 0.000 0.000 0.340 116 H C -1.856 172.969 175.328 -0.838 0.000 1.014 116 H CA -0.482 54.984 56.048 -0.970 0.000 1.341 116 H CB 1.814 30.575 29.762 -1.670 0.000 1.739 116 H HN 0.563 nan 8.280 nan 0.000 0.506 117 V N 6.580 126.190 119.914 -0.506 0.000 2.407 117 V HA 0.147 4.267 4.120 0.000 0.000 0.278 117 V C 0.245 176.265 176.094 -0.124 0.000 1.037 117 V CA -0.532 61.578 62.300 -0.316 0.000 0.900 117 V CB 0.285 32.000 31.823 -0.179 0.000 0.983 117 V HN 0.465 nan 8.190 nan 0.000 0.459 118 F N 3.885 123.906 119.950 0.119 0.000 2.629 118 F HA 0.101 4.628 4.527 0.000 0.000 0.369 118 F C 1.571 177.421 175.800 0.082 0.000 1.125 118 F CA 0.054 58.154 58.000 0.167 0.000 1.330 118 F CB 0.242 39.314 39.000 0.120 0.000 1.071 118 F HN 0.499 nan 8.300 nan 0.000 0.595 119 K N 0.645 121.232 120.400 0.313 0.000 2.186 119 K HA 0.031 4.351 4.320 0.000 0.000 0.202 119 K C 0.400 177.075 176.600 0.125 0.000 1.052 119 K CA 0.730 57.112 56.287 0.158 0.000 0.965 119 K CB 0.008 32.590 32.500 0.137 0.000 0.746 119 K HN 0.494 nan 8.250 nan 0.000 0.457 120 S N 0.318 116.097 115.700 0.132 0.000 2.585 120 S HA 0.577 5.047 4.470 0.000 0.000 0.277 120 S C 0.030 174.678 174.600 0.080 0.000 1.241 120 S CA -0.859 57.385 58.200 0.073 0.000 1.041 120 S CB 1.933 65.143 63.200 0.016 0.000 0.987 120 S HN 0.334 nan 8.310 nan 0.000 0.512 121 G N -0.007 108.834 108.800 0.069 0.000 2.761 121 G HA2 0.465 4.425 3.960 0.000 0.000 0.296 121 G HA3 0.465 4.425 3.960 0.000 0.000 0.296 121 G C -1.074 173.873 174.900 0.079 0.000 1.416 121 G CA -0.506 44.636 45.100 0.070 0.000 1.105 121 G HN 0.856 nan 8.290 nan 0.000 0.565 122 c N 1.377 120.026 118.600 0.081 0.000 2.382 122 c HA 0.828 5.398 4.570 0.000 0.000 0.363 122 c C 1.579 175.725 174.090 0.093 0.000 1.213 122 c CA 0.577 56.968 56.329 0.103 0.000 2.363 122 c CB 0.226 42.804 42.510 0.113 0.000 2.397 122 c HN 1.181 nan 8.230 nan 0.000 0.573 123 G N 2.210 111.069 108.800 0.097 0.000 2.460 123 G HA2 0.186 4.146 3.960 0.000 0.000 0.230 123 G HA3 0.186 4.146 3.960 0.000 0.000 0.230 123 G C 0.310 175.369 174.900 0.265 0.000 1.248 123 G CA 0.838 46.028 45.100 0.150 0.000 0.863 123 G HN 1.113 nan 8.290 nan 0.000 0.549 124 F N -0.489 119.454 119.950 -0.011 0.000 2.574 124 F HA -0.277 4.250 4.527 0.000 0.000 0.630 124 F C 1.718 177.498 175.800 -0.033 0.000 0.496 124 F CA 2.186 60.177 58.000 -0.016 0.000 0.836 124 F CB -0.756 38.242 39.000 -0.002 0.000 1.679 124 F HN 0.553 nan 8.300 nan 0.000 0.260 125 D N -0.320 120.170 120.400 0.151 0.000 2.367 125 D HA 0.039 4.679 4.640 0.000 0.000 0.207 125 D C 1.667 177.985 176.300 0.030 0.000 1.034 125 D CA 1.069 55.107 54.000 0.063 0.000 0.861 125 D CB -0.201 40.635 40.800 0.061 0.000 0.943 125 D HN 0.513 nan 8.370 nan 0.000 0.515 126 N N -0.083 118.637 118.700 0.033 0.000 2.282 126 N HA -0.104 4.636 4.740 0.000 0.000 0.185 126 N C 0.247 175.745 175.510 -0.020 0.000 1.099 126 N CA 0.159 53.222 53.050 0.022 0.000 0.878 126 N CB 0.053 38.564 38.487 0.040 0.000 0.993 126 N HN -0.150 nan 8.380 nan 0.000 0.481 127 D N 1.258 121.626 120.400 -0.052 0.000 2.977 127 D HA 0.081 4.721 4.640 0.000 0.000 0.241 127 D C -0.653 175.584 176.300 -0.105 0.000 1.206 127 D CA 0.038 53.981 54.000 -0.095 0.000 0.902 127 D CB -0.551 40.161 40.800 -0.147 0.000 1.131 127 D HN 0.406 nan 8.370 nan 0.000 0.447 128 S N -0.430 115.222 115.700 -0.080 0.000 2.615 128 S HA 0.297 4.768 4.470 0.000 0.000 0.268 128 S C -0.574 173.993 174.600 -0.055 0.000 1.146 128 S CA -1.054 57.099 58.200 -0.078 0.000 0.818 128 S CB 0.701 63.852 63.200 -0.082 0.000 1.111 128 S HN -0.031 nan 8.310 nan 0.000 0.465 129 N N 1.222 119.890 118.700 -0.054 0.000 2.714 129 N HA 0.280 5.020 4.740 0.000 0.000 0.298 129 N C -0.732 174.767 175.510 -0.018 0.000 1.298 129 N CA -0.177 52.829 53.050 -0.074 0.000 1.007 129 N CB 0.148 38.553 38.487 -0.137 0.000 1.318 129 N HN 0.483 nan 8.380 nan 0.000 0.516 130 K N -0.086 120.346 120.400 0.054 0.000 2.436 130 K HA 0.351 4.671 4.320 0.000 0.000 0.275 130 K C 0.871 177.432 176.600 -0.065 0.000 0.999 130 K CA 0.128 56.480 56.287 0.108 0.000 0.980 130 K CB 0.665 33.285 32.500 0.199 0.000 0.919 130 K HN 0.345 nan 8.250 nan 0.000 0.484 131 G N 1.484 110.089 108.800 -0.325 0.000 2.435 131 G HA2 0.386 4.346 3.960 0.000 0.000 0.228 131 G HA3 0.386 4.346 3.960 0.000 0.000 0.228 131 G C -1.820 172.706 174.900 -0.623 0.000 1.198 131 G CA -0.778 43.588 45.100 -1.224 0.000 0.948 131 G HN 0.546 nan 8.290 nan 0.000 0.487 132 F N -0.990 118.613 119.950 -0.579 0.000 2.626 132 F HA 0.860 5.388 4.527 0.000 0.000 0.311 132 F C -1.010 174.661 175.800 -0.215 0.000 1.088 132 F CA -1.483 56.362 58.000 -0.258 0.000 0.949 132 F CB 1.935 40.826 39.000 -0.182 0.000 1.322 132 F HN 0.409 nan 8.300 nan 0.000 0.461 133 V N 2.686 122.673 119.914 0.121 0.000 2.448 133 V HA 0.357 4.477 4.120 0.000 0.000 0.295 133 V C -1.331 174.934 176.094 0.286 0.000 1.025 133 V CA -0.770 61.589 62.300 0.097 0.000 0.859 133 V CB 1.403 33.354 31.823 0.214 0.000 0.988 133 V HN 0.848 nan 8.190 nan 0.000 0.431 134 Y N 4.152 124.546 120.300 0.156 0.000 2.377 134 Y HA 0.729 5.279 4.550 0.000 0.000 0.339 134 Y C 0.156 176.217 175.900 0.270 0.000 1.011 134 Y CA -0.386 57.859 58.100 0.243 0.000 1.093 134 Y CB 1.955 40.591 38.460 0.293 0.000 1.201 134 Y HN 0.732 nan 8.280 nan 0.000 0.455 135 T N 3.801 118.001 114.554 -0.590 0.000 2.921 135 T HA 0.335 4.685 4.350 0.000 0.000 0.297 135 T C -1.304 172.964 174.700 -0.720 0.000 1.013 135 T CA -1.163 60.639 62.100 -0.496 0.000 0.990 135 T CB 1.493 70.275 68.868 -0.144 0.000 1.023 135 T HN 0.762 nan 8.240 nan 0.000 0.447 136 K N 4.086 124.194 120.400 -0.486 0.000 2.253 136 K HA 0.572 4.892 4.320 0.000 0.000 0.277 136 K C -0.978 175.483 176.600 -0.231 0.000 1.053 136 K CA -0.780 55.318 56.287 -0.315 0.000 0.892 136 K CB 0.492 32.999 32.500 0.013 0.000 1.102 136 K HN 0.688 nan 8.250 nan 0.000 0.469 137 I N 3.032 123.434 120.570 -0.279 0.000 2.530 137 I HA 0.214 4.384 4.170 0.000 0.000 0.297 137 I C -0.407 175.602 176.117 -0.181 0.000 1.011 137 I CA -0.863 60.326 61.300 -0.186 0.000 1.107 137 I CB 2.072 39.975 38.000 -0.162 0.000 1.285 137 I HN 0.675 nan 8.210 nan 0.000 0.436 138 E N 6.545 126.668 120.200 -0.130 0.000 2.092 138 E HA 0.272 4.622 4.350 0.000 0.000 0.271 138 E C -0.952 175.603 176.600 -0.076 0.000 0.919 138 E CA -0.720 55.621 56.400 -0.097 0.000 0.760 138 E CB 1.084 30.751 29.700 -0.055 0.000 1.106 138 E HN 0.451 nan 8.360 nan 0.000 0.408 139 K N 4.486 124.799 120.400 -0.145 0.000 2.358 139 K HA 0.268 4.588 4.320 0.000 0.000 0.260 139 K C -0.686 175.863 176.600 -0.085 0.000 0.956 139 K CA -0.400 55.755 56.287 -0.220 0.000 0.834 139 K CB 0.526 32.602 32.500 -0.706 0.000 1.102 139 K HN 0.717 nan 8.250 nan 0.000 0.431 140 N N 3.518 122.242 118.700 0.041 0.000 2.725 140 N HA -0.267 4.473 4.740 0.000 0.000 0.251 140 N C 0.522 176.039 175.510 0.011 0.000 1.031 140 N CA 0.484 53.556 53.050 0.037 0.000 0.720 140 N CB -0.884 37.616 38.487 0.022 0.000 0.930 140 N HN 1.101 nan 8.380 nan 0.000 0.543 141 G N -0.926 107.880 108.800 0.011 0.000 2.347 141 G HA2 -0.387 3.573 3.960 0.000 0.000 0.247 141 G HA3 -0.387 3.573 3.960 0.000 0.000 0.247 141 G C 0.166 175.066 174.900 0.001 0.000 1.037 141 G CA 0.921 46.026 45.100 0.008 0.000 0.622 141 G HN 0.450 nan 8.290 nan 0.000 0.521 142 K N 0.811 121.204 120.400 -0.012 0.000 2.118 142 K HA 0.440 4.760 4.320 0.000 0.000 0.264 142 K C -0.071 176.508 176.600 -0.034 0.000 1.000 142 K CA -0.487 55.794 56.287 -0.011 0.000 0.929 142 K CB 0.722 33.217 32.500 -0.007 0.000 1.021 142 K HN 0.339 nan 8.250 nan 0.000 0.463 143 N N 0.489 119.180 118.700 -0.016 0.000 2.456 143 N HA 0.308 5.049 4.740 0.000 0.000 0.288 143 N C -1.376 174.076 175.510 -0.097 0.000 1.059 143 N CA -0.484 52.520 53.050 -0.076 0.000 0.946 143 N CB 1.601 40.079 38.487 -0.015 0.000 1.150 143 N HN 0.091 nan 8.380 nan 0.000 0.479 144 V N 2.815 122.578 119.914 -0.252 0.000 3.102 144 V HA 0.441 4.561 4.120 0.000 0.000 0.312 144 V C -1.438 174.433 176.094 -0.370 0.000 1.135 144 V CA -0.535 61.690 62.300 -0.124 0.000 1.022 144 V CB 2.115 33.936 31.823 -0.004 0.000 1.056 144 V HN 0.735 nan 8.190 nan 0.000 0.436 145 H N 3.094 122.232 119.070 0.114 0.000 2.689 145 H HA 0.608 5.165 4.556 0.000 0.000 0.346 145 H C -1.407 174.000 175.328 0.133 0.000 1.037 145 H CA -0.499 55.593 56.048 0.074 0.000 1.234 145 H CB 2.082 31.945 29.762 0.169 0.000 1.572 145 H HN 0.439 nan 8.280 nan 0.000 0.524 146 V N 5.234 125.207 119.914 0.099 0.000 2.487 146 V HA 0.331 4.451 4.120 0.000 0.000 0.298 146 V C 0.146 176.314 176.094 0.123 0.000 1.028 146 V CA -0.566 61.805 62.300 0.119 0.000 0.860 146 V CB 2.041 33.862 31.823 -0.003 0.000 0.991 146 V HN 0.590 nan 8.190 nan 0.000 0.427 147 I N 3.973 124.661 120.570 0.195 0.000 2.362 147 I HA 0.590 4.760 4.170 0.000 0.000 0.289 147 I C 0.769 176.988 176.117 0.170 0.000 0.994 147 I CA -0.217 61.211 61.300 0.215 0.000 1.158 147 I CB 1.769 39.881 38.000 0.187 0.000 1.315 147 I HN 0.725 nan 8.210 nan 0.000 0.451 148 G N 3.196 112.104 108.800 0.180 0.000 2.389 148 G HA2 0.622 4.583 3.960 0.000 0.000 0.328 148 G HA3 0.622 4.583 3.960 0.000 0.000 0.328 148 G C -0.745 174.284 174.900 0.216 0.000 1.133 148 G CA -0.229 44.967 45.100 0.160 0.000 0.891 148 G HN 0.489 nan 8.290 nan 0.000 0.485 149 T N -1.270 113.418 114.554 0.223 0.000 2.802 149 T HA 0.510 4.860 4.350 0.000 0.000 0.311 149 T C -1.791 173.117 174.700 0.347 0.000 1.405 149 T CA -0.717 61.564 62.100 0.301 0.000 1.016 149 T CB 1.600 70.688 68.868 0.367 0.000 1.352 149 T HN 0.722 nan 8.240 nan 0.000 0.498 150 H N 2.271 121.498 119.070 0.262 0.000 3.108 150 H HA 0.423 4.979 4.556 0.000 0.000 0.301 150 H C 0.205 175.725 175.328 0.320 0.000 1.139 150 H CA -0.559 55.630 56.048 0.236 0.000 1.552 150 H CB 0.948 30.811 29.762 0.169 0.000 1.663 150 H HN 0.918 nan 8.280 nan 0.000 0.517 151 T N 1.040 115.728 114.554 0.223 0.000 2.729 151 T HA 0.008 4.358 4.350 0.000 0.000 0.298 151 T C 0.645 175.284 174.700 -0.103 0.000 1.013 151 T CA -0.779 61.360 62.100 0.064 0.000 0.957 151 T CB 1.038 69.893 68.868 -0.022 0.000 1.130 151 T HN 0.580 nan 8.240 nan 0.000 0.526 152 Q N 0.713 120.445 119.800 -0.114 0.000 2.269 152 Q HA 0.197 4.537 4.340 0.000 0.000 0.300 152 Q C -0.414 175.546 176.000 -0.067 0.000 1.070 152 Q CA 0.436 56.187 55.803 -0.086 0.000 0.957 152 Q CB -0.069 28.620 28.738 -0.082 0.000 1.131 152 Q HN 0.691 nan 8.270 nan 0.000 0.377 153 S N 3.498 119.164 115.700 -0.056 0.000 2.632 153 S HA 0.168 4.638 4.470 0.000 0.000 0.271 153 S C -0.689 173.894 174.600 -0.028 0.000 1.260 153 S CA -0.739 57.446 58.200 -0.025 0.000 1.010 153 S CB 0.618 63.822 63.200 0.008 0.000 0.965 153 S HN 0.674 nan 8.310 nan 0.000 0.534 154 E N 2.018 122.187 120.200 -0.051 0.000 2.292 154 E HA 0.098 4.448 4.350 0.000 0.000 0.265 154 E C -0.841 175.727 176.600 -0.052 0.000 1.093 154 E CA 0.108 56.475 56.400 -0.055 0.000 0.922 154 E CB 0.303 29.952 29.700 -0.086 0.000 1.001 154 E HN 0.290 nan 8.360 nan 0.000 0.444 155 D N 1.211 121.591 120.400 -0.033 0.000 2.481 155 D HA 0.180 4.820 4.640 0.000 0.000 0.244 155 D C 0.427 176.690 176.300 -0.061 0.000 1.057 155 D CA -0.599 53.372 54.000 -0.048 0.000 0.848 155 D CB 1.851 42.636 40.800 -0.025 0.000 1.388 155 D HN 0.131 nan 8.370 nan 0.000 0.475 156 S N 2.212 117.854 115.700 -0.097 0.000 2.356 156 S HA -0.144 4.326 4.470 0.000 0.000 0.223 156 S C 1.797 176.342 174.600 -0.091 0.000 1.032 156 S CA 0.726 58.873 58.200 -0.087 0.000 1.005 156 S CB 0.014 63.153 63.200 -0.101 0.000 0.867 156 S HN 0.484 nan 8.310 nan 0.000 0.449 157 R N 0.896 121.310 120.500 -0.144 0.000 2.113 157 R HA -0.054 4.286 4.340 0.000 0.000 0.244 157 R C 1.132 177.409 176.300 -0.038 0.000 1.142 157 R CA 0.498 56.546 56.100 -0.087 0.000 0.953 157 R CB -1.827 28.436 30.300 -0.062 0.000 0.860 157 R HN 0.374 nan 8.270 nan 0.000 0.438 158 c N 1.692 120.278 118.600 -0.023 0.000 2.563 158 c HA 0.133 4.703 4.570 0.000 0.000 0.411 158 c C 1.563 175.635 174.090 -0.030 0.000 1.386 158 c CA -0.760 55.565 56.329 -0.007 0.000 1.703 158 c CB -0.639 41.895 42.510 0.039 0.000 2.596 158 c HN 0.474 nan 8.230 nan 0.000 0.605 159 G N 3.085 111.824 108.800 -0.101 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 0.376 175.279 174.900 0.004 0.000 1.267 159 G CA 0.125 45.162 45.100 -0.106 0.000 0.873 159 G HN 1.377 nan 8.290 nan 0.000 0.539 160 A N 1.528 124.354 122.820 0.009 0.000 2.540 160 A HA 0.511 4.831 4.320 0.000 0.000 0.264 160 A C 1.697 179.319 177.584 0.063 0.000 1.080 160 A CA 1.186 53.241 52.037 0.030 0.000 0.776 160 A CB -0.587 18.423 19.000 0.016 0.000 1.011 160 A HN 2.604 nan 8.150 nan 0.000 0.514 161 G N 1.760 110.600 108.800 0.065 0.000 2.213 161 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 161 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 161 G C 0.791 175.736 174.900 0.076 0.000 0.992 161 G CA 0.812 45.948 45.100 0.059 0.000 0.632 161 G HN 0.897 nan 8.290 nan 0.000 0.511 162 H N 1.339 120.399 119.070 -0.016 0.000 2.457 162 H HA 0.080 4.636 4.556 0.000 0.000 0.294 162 H C 2.285 177.597 175.328 -0.027 0.000 1.064 162 H CA 1.821 57.858 56.048 -0.019 0.000 1.330 162 H CB 0.179 29.934 29.762 -0.012 0.000 1.395 162 H HN 0.509 nan 8.280 nan 0.000 0.541 163 D N -0.207 120.230 120.400 0.062 0.000 2.123 163 D HA -0.162 4.478 4.640 0.000 0.000 0.196 163 D C 2.148 178.424 176.300 -0.040 0.000 0.992 163 D CA 0.949 54.954 54.000 0.007 0.000 0.833 163 D CB -0.199 40.602 40.800 0.002 0.000 0.954 163 D HN 0.349 nan 8.370 nan 0.000 0.455 164 R N 0.861 121.335 120.500 -0.044 0.000 2.062 164 R HA -0.004 4.337 4.340 0.000 0.000 0.226 164 R C 2.058 178.295 176.300 -0.105 0.000 1.125 164 R CA 0.796 56.857 56.100 -0.065 0.000 0.966 164 R CB 0.145 30.419 30.300 -0.044 0.000 0.861 164 R HN 0.009 nan 8.270 nan 0.000 0.433 165 K N 0.289 120.606 120.400 -0.138 0.000 2.063 165 K HA -0.131 4.189 4.320 0.000 0.000 0.208 165 K C 2.071 178.550 176.600 -0.202 0.000 1.048 165 K CA 1.643 57.816 56.287 -0.190 0.000 0.928 165 K CB -0.100 32.230 32.500 -0.284 0.000 0.713 165 K HN 0.261 nan 8.250 nan 0.000 0.442 166 I N 0.453 120.897 120.570 -0.211 0.000 2.233 166 I HA -0.238 3.932 4.170 0.000 0.000 0.243 166 I C 2.413 178.418 176.117 -0.187 0.000 1.093 166 I CA 0.962 62.158 61.300 -0.174 0.000 1.380 166 I CB -0.211 37.719 38.000 -0.116 0.000 1.067 166 I HN 0.154 nan 8.210 nan 0.000 0.413 167 R N 0.777 121.175 120.500 -0.170 0.000 2.103 167 R HA -0.218 4.122 4.340 0.000 0.000 0.242 167 R C 2.389 178.566 176.300 -0.205 0.000 1.142 167 R CA 1.738 57.720 56.100 -0.197 0.000 0.960 167 R CB -0.476 29.746 30.300 -0.131 0.000 0.858 167 R HN 0.390 nan 8.270 nan 0.000 0.439 168 A N 1.228 123.950 122.820 -0.163 0.000 1.877 168 A HA -0.183 4.137 4.320 0.000 0.000 0.216 168 A C 1.922 179.418 177.584 -0.147 0.000 1.186 168 A CA 1.313 53.263 52.037 -0.146 0.000 0.620 168 A CB -0.336 18.592 19.000 -0.120 0.000 0.822 168 A HN 0.331 nan 8.150 nan 0.000 0.443 169 E N -0.312 119.801 120.200 -0.144 0.000 2.085 169 E HA -0.258 4.092 4.350 0.000 0.000 0.194 169 E C 2.275 178.794 176.600 -0.134 0.000 0.994 169 E CA 1.492 57.826 56.400 -0.111 0.000 0.801 169 E CB -0.257 29.390 29.700 -0.089 0.000 0.743 169 E HN 0.740 nan 8.360 nan 0.000 0.453 170 Q N 0.016 119.652 119.800 -0.274 0.000 2.084 170 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 170 Q C 2.247 178.047 176.000 -0.334 0.000 0.978 170 Q CA 1.368 56.846 55.803 -0.541 0.000 0.844 170 Q CB -0.066 27.958 28.738 -1.189 0.000 0.898 170 Q HN 0.348 nan 8.270 nan 0.000 0.426 171 M N 0.238 119.685 119.600 -0.256 0.000 2.132 171 M HA -0.151 4.329 4.480 0.000 0.000 0.263 171 M C 1.941 178.168 176.300 -0.121 0.000 1.065 171 M CA 1.431 56.631 55.300 -0.168 0.000 1.122 171 M CB -0.281 32.218 32.600 -0.169 0.000 1.365 171 M HN 0.031 nan 8.290 nan 0.000 0.411 172 K N 0.581 120.920 120.400 -0.101 0.000 2.103 172 K HA -0.173 4.147 4.320 0.000 0.000 0.207 172 K C 1.778 178.367 176.600 -0.019 0.000 1.048 172 K CA 1.373 57.622 56.287 -0.062 0.000 0.930 172 K CB -0.235 32.233 32.500 -0.052 0.000 0.716 172 K HN 0.422 nan 8.250 nan 0.000 0.444 173 E N 0.635 120.848 120.200 0.022 0.000 2.160 173 E HA -0.190 4.161 4.350 0.000 0.000 0.195 173 E C 1.986 178.594 176.600 0.014 0.000 0.991 173 E CA 1.022 57.485 56.400 0.105 0.000 0.810 173 E CB -0.089 29.776 29.700 0.275 0.000 0.742 173 E HN 0.344 nan 8.360 nan 0.000 0.466 174 I N 0.762 121.253 120.570 -0.131 0.000 2.206 174 I HA -0.227 3.943 4.170 0.000 0.000 0.239 174 I C 2.700 178.691 176.117 -0.211 0.000 1.078 174 I CA 1.145 62.164 61.300 -0.468 0.000 1.367 174 I CB -0.415 37.256 38.000 -0.548 0.000 1.078 174 I HN 0.105 nan 8.210 nan 0.000 0.413 175 S N 0.035 115.655 115.700 -0.134 0.000 2.419 175 S HA -0.244 4.226 4.470 0.000 0.000 0.233 175 S C 1.595 176.176 174.600 -0.033 0.000 1.016 175 S CA 1.685 59.836 58.200 -0.081 0.000 0.974 175 S CB -0.449 62.700 63.200 -0.085 0.000 0.786 175 S HN 0.402 nan 8.310 nan 0.000 0.492 176 D N 0.850 121.247 120.400 -0.005 0.000 2.123 176 D HA -0.016 4.624 4.640 0.000 0.000 0.200 176 D C 1.527 177.858 176.300 0.051 0.000 0.976 176 D CA 0.838 54.853 54.000 0.024 0.000 0.831 176 D CB -0.462 40.369 40.800 0.051 0.000 0.974 176 D HN 0.431 nan 8.370 nan 0.000 0.469 177 F N 0.249 120.168 119.950 -0.052 0.000 2.250 177 F HA -0.171 4.356 4.527 0.000 0.000 0.301 177 F C 1.818 177.566 175.800 -0.087 0.000 1.077 177 F CA 0.990 58.978 58.000 -0.021 0.000 1.348 177 F CB 0.003 39.045 39.000 0.070 0.000 1.040 177 F HN -0.122 nan 8.300 nan 0.000 0.509 178 V N 0.646 120.556 119.914 -0.008 0.000 2.346 178 V HA -0.237 3.883 4.120 0.000 0.000 0.244 178 V C 2.304 178.313 176.094 -0.142 0.000 1.037 178 V CA 2.040 64.271 62.300 -0.115 0.000 1.029 178 V CB -0.605 31.180 31.823 -0.063 0.000 0.663 178 V HN 0.242 nan 8.190 nan 0.000 0.454 179 K N 0.519 120.876 120.400 -0.071 0.000 1.991 179 K HA -0.187 4.133 4.320 0.000 0.000 0.212 179 K C 2.099 178.639 176.600 -0.100 0.000 1.049 179 K CA 1.595 57.855 56.287 -0.045 0.000 0.932 179 K CB -0.290 32.192 32.500 -0.030 0.000 0.717 179 K HN 0.362 nan 8.250 nan 0.000 0.441 180 K N 0.864 121.181 120.400 -0.139 0.000 2.442 180 K HA -0.116 4.204 4.320 0.000 0.000 0.198 180 K C 1.770 178.227 176.600 -0.238 0.000 1.042 180 K CA 0.743 56.938 56.287 -0.153 0.000 0.958 180 K CB 0.061 32.488 32.500 -0.122 0.000 0.766 180 K HN -0.068 nan 8.250 nan 0.000 0.474 181 K N 1.057 121.242 120.400 -0.359 0.000 2.459 181 K HA -0.024 4.296 4.320 0.000 0.000 0.193 181 K C 0.046 176.512 176.600 -0.224 0.000 1.030 181 K CA 0.286 56.314 56.287 -0.433 0.000 1.026 181 K CB 0.035 32.091 32.500 -0.740 0.000 0.809 181 K HN -0.022 nan 8.250 nan 0.000 0.504 182 N N 0.788 119.404 118.700 -0.141 0.000 2.758 182 N HA -0.194 4.546 4.740 0.000 0.000 0.248 182 N C -1.193 174.299 175.510 -0.031 0.000 1.076 182 N CA 0.707 53.717 53.050 -0.066 0.000 0.696 182 N CB -1.259 37.191 38.487 -0.062 0.000 0.979 182 N HN 0.282 nan 8.380 nan 0.000 0.550 183 I N 0.818 121.385 120.570 -0.005 0.000 2.474 183 I HA 0.177 4.348 4.170 0.000 0.000 0.287 183 I C -1.570 174.613 176.117 0.110 0.000 1.048 183 I CA -1.524 59.777 61.300 0.001 0.000 1.383 183 I CB 0.577 38.452 38.000 -0.208 0.000 1.412 183 I HN -0.067 nan 8.210 nan 0.000 0.531 184 P HA 0.041 nan 4.420 nan 0.000 0.264 184 P C 0.204 177.533 177.300 0.048 0.000 1.193 184 P CA -0.074 63.057 63.100 0.050 0.000 0.763 184 P CB 0.432 32.174 31.700 0.070 0.000 0.810 185 K N 2.014 122.364 120.400 -0.083 0.000 2.360 185 K HA -0.150 4.170 4.320 0.000 0.000 0.201 185 K C 1.027 177.603 176.600 -0.040 0.000 1.046 185 K CA 1.367 57.543 56.287 -0.185 0.000 0.940 185 K CB -0.169 32.205 32.500 -0.211 0.000 0.748 185 K HN 0.633 nan 8.250 nan 0.000 0.465 186 D N 0.652 121.061 120.400 0.015 0.000 2.325 186 D HA -0.029 4.611 4.640 0.000 0.000 0.225 186 D C -0.400 175.947 176.300 0.077 0.000 1.096 186 D CA 0.142 54.163 54.000 0.036 0.000 0.844 186 D CB 0.104 40.919 40.800 0.023 0.000 0.925 186 D HN 0.151 nan 8.370 nan 0.000 0.513 187 E N 0.070 120.349 120.200 0.131 0.000 2.212 187 E HA 0.325 4.675 4.350 0.000 0.000 0.268 187 E C -0.606 176.106 176.600 0.186 0.000 0.902 187 E CA -0.771 55.736 56.400 0.178 0.000 0.779 187 E CB 1.724 31.585 29.700 0.269 0.000 1.172 187 E HN -0.078 nan 8.360 nan 0.000 0.409 188 T N 1.283 115.928 114.554 0.150 0.000 2.907 188 T HA 0.214 4.564 4.350 0.000 0.000 0.298 188 T C -0.124 174.621 174.700 0.075 0.000 1.017 188 T CA -0.433 61.692 62.100 0.041 0.000 1.118 188 T CB 0.723 69.553 68.868 -0.065 0.000 0.948 188 T HN 0.104 nan 8.240 nan 0.000 0.531 189 V N 3.962 123.827 119.914 -0.082 0.000 2.349 189 V HA 0.304 4.425 4.120 0.000 0.000 0.284 189 V C -0.978 175.078 176.094 -0.062 0.000 1.014 189 V CA -0.934 61.346 62.300 -0.033 0.000 0.826 189 V CB 0.308 31.989 31.823 -0.238 0.000 1.009 189 V HN 0.802 nan 8.190 nan 0.000 0.431 190 Y N 5.084 125.429 120.300 0.075 0.000 2.304 190 Y HA 0.632 5.182 4.550 0.000 0.000 0.328 190 Y C 0.348 176.295 175.900 0.078 0.000 1.123 190 Y CA -0.339 57.801 58.100 0.067 0.000 1.218 190 Y CB 1.241 39.727 38.460 0.044 0.000 1.207 190 Y HN 0.435 nan 8.280 nan 0.000 0.495 191 I N 2.197 122.905 120.570 0.230 0.000 2.533 191 I HA 0.775 4.945 4.170 0.000 0.000 0.290 191 I C 0.077 176.309 176.117 0.192 0.000 1.056 191 I CA -0.542 60.865 61.300 0.179 0.000 1.057 191 I CB 2.253 40.329 38.000 0.127 0.000 1.240 191 I HN 0.750 nan 8.210 nan 0.000 0.423 192 G N 2.774 111.667 108.800 0.156 0.000 2.523 192 G HA2 0.744 4.704 3.960 0.000 0.000 0.291 192 G HA3 0.744 4.704 3.960 0.000 0.000 0.291 192 G C -0.955 174.024 174.900 0.131 0.000 1.450 192 G CA -0.126 45.050 45.100 0.126 0.000 0.790 192 G HN 1.081 nan 8.290 nan 0.000 0.496 193 G N -0.596 108.281 108.800 0.128 0.000 2.359 193 G HA2 0.416 4.376 3.960 0.000 0.000 0.303 193 G HA3 0.416 4.376 3.960 0.000 0.000 0.303 193 G C -1.492 173.513 174.900 0.174 0.000 1.293 193 G CA -0.016 45.161 45.100 0.127 0.000 0.964 193 G HN 1.039 nan 8.290 nan 0.000 0.531 194 D N 0.542 121.026 120.400 0.140 0.000 2.349 194 D HA 0.260 4.900 4.640 0.000 0.000 0.266 194 D C 1.611 178.110 176.300 0.331 0.000 1.293 194 D CA -0.109 54.004 54.000 0.187 0.000 0.926 194 D CB 0.275 41.088 40.800 0.022 0.000 1.090 194 D HN 0.375 nan 8.370 nan 0.000 0.502 195 L N 3.106 124.531 121.223 0.337 0.000 2.592 195 L HA 0.098 4.439 4.340 0.000 0.000 0.227 195 L C 0.691 177.687 176.870 0.211 0.000 1.127 195 L CA -0.276 54.728 54.840 0.273 0.000 0.884 195 L CB -0.386 41.825 42.059 0.253 0.000 1.065 195 L HN 0.440 nan 8.230 nan 0.000 0.457 196 N N 1.024 119.862 118.700 0.229 0.000 2.714 196 N HA -0.156 4.584 4.740 0.000 0.000 0.252 196 N C -0.808 174.775 175.510 0.122 0.000 1.014 196 N CA 0.495 53.629 53.050 0.141 0.000 0.735 196 N CB -0.959 37.577 38.487 0.082 0.000 0.924 196 N HN 0.081 nan 8.380 nan 0.000 0.540 197 V N 0.830 120.871 119.914 0.212 0.000 2.488 197 V HA 0.228 4.348 4.120 0.000 0.000 0.293 197 V C 0.372 176.667 176.094 0.334 0.000 1.027 197 V CA -1.068 61.347 62.300 0.191 0.000 0.862 197 V CB 2.063 33.940 31.823 0.091 0.000 1.008 197 V HN 0.189 nan 8.190 nan 0.000 0.428 198 N N 3.589 122.438 118.700 0.249 0.000 2.492 198 N HA 0.106 4.846 4.740 0.000 0.000 0.260 198 N C -0.040 175.659 175.510 0.314 0.000 1.215 198 N CA 0.092 53.300 53.050 0.264 0.000 0.923 198 N CB 0.921 39.498 38.487 0.151 0.000 1.092 198 N HN 0.706 nan 8.380 nan 0.000 0.448 199 K N 1.266 121.824 120.400 0.263 0.000 2.336 199 K HA 0.190 4.510 4.320 0.000 0.000 0.262 199 K C 0.602 177.094 176.600 -0.180 0.000 0.992 199 K CA 0.648 56.916 56.287 -0.032 0.000 0.927 199 K CB 0.105 32.466 32.500 -0.231 0.000 0.956 199 K HN 0.705 nan 8.250 nan 0.000 0.495 200 G N 1.953 110.474 108.800 -0.465 0.000 2.395 200 G HA2 -0.266 3.694 3.960 0.000 0.000 0.300 200 G HA3 -0.266 3.694 3.960 0.000 0.000 0.300 200 G C -0.004 174.845 174.900 -0.085 0.000 0.998 200 G CA 0.950 45.889 45.100 -0.268 0.000 1.046 200 G HN 0.804 nan 8.290 nan 0.000 0.513 201 T N -4.063 110.494 114.554 0.005 0.000 2.858 201 T HA 0.776 5.126 4.350 0.000 0.000 0.285 201 T C -1.187 173.560 174.700 0.079 0.000 1.052 201 T CA -0.874 61.257 62.100 0.051 0.000 1.009 201 T CB 2.517 71.432 68.868 0.078 0.000 1.241 201 T HN -0.128 nan 8.240 nan 0.000 0.542 202 P HA 0.015 nan 4.420 nan 0.000 0.216 202 P C 1.367 178.701 177.300 0.057 0.000 1.153 202 P CA 0.968 64.095 63.100 0.045 0.000 0.848 202 P CB 0.078 31.792 31.700 0.023 0.000 0.787 203 E N -1.312 118.922 120.200 0.057 0.000 2.110 203 E HA -0.211 4.140 4.350 0.000 0.000 0.193 203 E C 1.804 178.428 176.600 0.040 0.000 0.988 203 E CA 0.636 57.055 56.400 0.031 0.000 0.804 203 E CB -0.548 29.166 29.700 0.024 0.000 0.745 203 E HN 0.106 nan 8.360 nan 0.000 0.458 204 F N 1.723 121.650 119.950 -0.039 0.000 2.091 204 F HA -0.258 4.269 4.527 0.000 0.000 0.299 204 F C 1.988 177.733 175.800 -0.092 0.000 1.103 204 F CA 1.931 59.895 58.000 -0.060 0.000 1.228 204 F CB 0.031 39.017 39.000 -0.023 0.000 0.984 204 F HN -0.092 nan 8.300 nan 0.000 0.477 205 K N -0.260 120.252 120.400 0.188 0.000 2.152 205 K HA -0.201 4.120 4.320 0.000 0.000 0.206 205 K C 1.612 178.167 176.600 -0.075 0.000 1.048 205 K CA 1.671 58.003 56.287 0.075 0.000 0.933 205 K CB -0.338 32.205 32.500 0.072 0.000 0.721 205 K HN 0.303 nan 8.250 nan 0.000 0.447 206 D N 0.761 121.108 120.400 -0.089 0.000 2.123 206 D HA -0.126 4.514 4.640 0.000 0.000 0.200 206 D C 1.769 177.950 176.300 -0.198 0.000 0.976 206 D CA 0.864 54.791 54.000 -0.121 0.000 0.831 206 D CB -0.123 40.621 40.800 -0.092 0.000 0.974 206 D HN 0.128 nan 8.370 nan 0.000 0.469 207 M N 0.290 119.727 119.600 -0.271 0.000 2.082 207 M HA -0.197 4.283 4.480 0.000 0.000 0.258 207 M C 1.843 177.868 176.300 -0.458 0.000 1.069 207 M CA 1.403 56.481 55.300 -0.369 0.000 1.102 207 M CB -0.110 32.199 32.600 -0.485 0.000 1.336 207 M HN -0.006 nan 8.290 nan 0.000 0.404 208 L N 0.102 120.999 121.223 -0.543 0.000 2.043 208 L HA -0.273 4.067 4.340 0.000 0.000 0.212 208 L C 2.516 179.188 176.870 -0.330 0.000 1.075 208 L CA 1.737 56.264 54.840 -0.522 0.000 0.752 208 L CB -0.838 40.974 42.059 -0.412 0.000 0.891 208 L HN 0.406 nan 8.230 nan 0.000 0.432 209 K N -0.316 119.943 120.400 -0.235 0.000 2.007 209 K HA -0.102 4.218 4.320 0.000 0.000 0.206 209 K C 1.916 178.420 176.600 -0.161 0.000 1.047 209 K CA 1.208 57.396 56.287 -0.164 0.000 0.937 209 K CB -0.238 32.190 32.500 -0.120 0.000 0.718 209 K HN 0.263 nan 8.250 nan 0.000 0.438 210 N N 1.303 119.900 118.700 -0.172 0.000 2.149 210 N HA -0.137 4.603 4.740 0.000 0.000 0.188 210 N C 1.787 177.202 175.510 -0.159 0.000 1.019 210 N CA 1.083 54.042 53.050 -0.152 0.000 0.857 210 N CB -0.191 38.204 38.487 -0.154 0.000 0.997 210 N HN 0.143 nan 8.380 nan 0.000 0.426 211 L N -0.219 120.880 121.223 -0.207 0.000 2.341 211 L HA 0.009 4.349 4.340 0.000 0.000 0.214 211 L C 0.209 176.979 176.870 -0.167 0.000 1.115 211 L CA 0.178 54.902 54.840 -0.193 0.000 0.820 211 L CB -0.237 41.678 42.059 -0.240 0.000 0.944 211 L HN 0.199 nan 8.230 nan 0.000 0.452 212 N N -0.123 118.470 118.700 -0.179 0.000 2.816 212 N HA -0.151 4.589 4.740 0.000 0.000 0.247 212 N C -0.643 174.780 175.510 -0.146 0.000 1.100 212 N CA 0.766 53.733 53.050 -0.138 0.000 0.687 212 N CB -1.146 37.290 38.487 -0.084 0.000 1.003 212 N HN 0.210 nan 8.380 nan 0.000 0.554 213 V N -2.837 116.934 119.914 -0.239 0.000 3.113 213 V HA 0.727 4.847 4.120 0.000 0.000 0.316 213 V C 0.478 176.418 176.094 -0.256 0.000 1.125 213 V CA -1.086 61.072 62.300 -0.237 0.000 1.026 213 V CB 2.073 33.694 31.823 -0.336 0.000 1.080 213 V HN 0.264 nan 8.190 nan 0.000 0.444 214 N N 0.875 119.488 118.700 -0.145 0.000 2.456 214 N HA 0.392 5.132 4.740 0.000 0.000 0.296 214 N C -0.817 174.684 175.510 -0.015 0.000 1.102 214 N CA -0.649 52.351 53.050 -0.083 0.000 0.924 214 N CB 1.043 39.521 38.487 -0.015 0.000 1.186 214 N HN 0.901 nan 8.380 nan 0.000 0.492 215 D N 0.453 120.886 120.400 0.056 0.000 2.346 215 D HA 0.106 4.746 4.640 0.000 0.000 0.236 215 D C -0.237 176.208 176.300 0.243 0.000 1.259 215 D CA -0.064 54.102 54.000 0.278 0.000 0.898 215 D CB 0.772 41.783 40.800 0.351 0.000 1.178 215 D HN 0.213 nan 8.370 nan 0.000 0.457 216 V N -1.097 118.940 119.914 0.205 0.000 3.184 216 V HA 0.590 4.711 4.120 0.000 0.000 0.308 216 V C -0.197 175.779 176.094 -0.196 0.000 1.243 216 V CA -0.999 61.284 62.300 -0.029 0.000 1.058 216 V CB 0.987 32.737 31.823 -0.121 0.000 1.183 216 V HN 0.417 nan 8.190 nan 0.000 0.471 217 L N 0.876 121.975 121.223 -0.208 0.000 2.334 217 L HA 0.546 4.886 4.340 0.000 0.000 0.277 217 L C -1.079 175.612 176.870 -0.299 0.000 1.075 217 L CA -0.364 54.390 54.840 -0.144 0.000 0.804 217 L CB 1.139 43.180 42.059 -0.029 0.000 1.174 217 L HN 0.668 nan 8.230 nan 0.000 0.438 218 Y N 1.189 121.528 120.300 0.066 0.000 2.446 218 Y HA 0.738 5.288 4.550 0.000 0.000 0.338 218 Y C 0.285 176.217 175.900 0.054 0.000 1.055 218 Y CA -0.647 57.497 58.100 0.073 0.000 1.101 218 Y CB 2.030 40.542 38.460 0.087 0.000 1.221 218 Y HN 0.619 nan 8.280 nan 0.000 0.460 219 A N 0.910 123.853 122.820 0.205 0.000 2.594 219 A HA 0.823 5.143 4.320 0.000 0.000 0.291 219 A C 0.192 177.834 177.584 0.097 0.000 1.105 219 A CA -0.227 51.879 52.037 0.115 0.000 0.694 219 A CB 0.927 19.968 19.000 0.067 0.000 1.291 219 A HN 1.459 nan 8.150 nan 0.000 0.410 220 G N 0.003 108.839 108.800 0.061 0.000 2.528 220 G HA2 -0.126 3.834 3.960 0.000 0.000 0.262 220 G HA3 -0.126 3.834 3.960 0.000 0.000 0.262 220 G C 0.209 175.140 174.900 0.052 0.000 1.200 220 G CA 0.704 45.834 45.100 0.051 0.000 0.951 220 G HN 1.941 nan 8.290 nan 0.000 0.566 221 H N 2.057 121.105 119.070 -0.036 0.000 2.771 221 H HA 0.392 4.948 4.556 0.000 0.000 0.364 221 H C 1.715 177.009 175.328 -0.058 0.000 1.133 221 H CA 0.918 56.931 56.048 -0.059 0.000 1.423 221 H CB 0.614 30.317 29.762 -0.099 0.000 1.425 221 H HN 0.682 nan 8.280 nan 0.000 0.606 222 N N 0.882 119.461 118.700 -0.202 0.000 2.238 222 N HA 0.028 4.768 4.740 0.000 0.000 0.222 222 N C -1.339 174.178 175.510 0.011 0.000 1.133 222 N CA -0.070 52.947 53.050 -0.054 0.000 0.854 222 N CB 0.382 38.810 38.487 -0.098 0.000 1.041 222 N HN 0.369 nan 8.380 nan 0.000 0.510 223 S N -2.159 113.593 115.700 0.088 0.000 2.556 223 S HA 0.461 4.931 4.470 0.000 0.000 0.271 223 S C 0.428 174.952 174.600 -0.126 0.000 1.135 223 S CA -0.259 57.932 58.200 -0.014 0.000 0.858 223 S CB 1.442 64.703 63.200 0.101 0.000 1.114 223 S HN 0.165 nan 8.310 nan 0.000 0.468 224 T N -2.936 111.488 114.554 -0.216 0.000 2.990 224 T HA 0.196 4.546 4.350 0.000 0.000 0.249 224 T C -0.142 174.559 174.700 0.002 0.000 1.039 224 T CA -0.064 61.927 62.100 -0.182 0.000 1.036 224 T CB -0.142 68.589 68.868 -0.228 0.000 0.994 224 T HN 0.669 nan 8.240 nan 0.000 0.489 225 W N 2.864 124.089 121.300 -0.126 0.000 2.338 225 W HA 0.613 5.273 4.660 0.000 0.000 0.315 225 W C -1.754 174.721 176.519 -0.073 0.000 1.005 225 W CA -1.251 56.037 57.345 -0.095 0.000 1.380 225 W CB 1.047 30.462 29.460 -0.074 0.000 1.235 225 W HN -0.019 nan 8.180 nan 0.000 0.409 226 D N 7.635 127.767 120.400 -0.446 0.000 2.408 226 D HA 0.317 4.957 4.640 0.000 0.000 0.261 226 D C -1.874 174.129 176.300 -0.495 0.000 1.190 226 D CA -2.356 51.417 54.000 -0.377 0.000 0.910 226 D CB 2.085 42.774 40.800 -0.185 0.000 1.097 226 D HN 0.082 nan 8.370 nan 0.000 0.522 227 P HA -0.082 nan 4.420 nan 0.000 0.225 227 P C 0.976 178.131 177.300 -0.241 0.000 1.148 227 P CA 1.120 63.920 63.100 -0.500 0.000 0.779 227 P CB 0.440 31.876 31.700 -0.439 0.000 0.780 228 Q N -1.213 118.477 119.800 -0.183 0.000 2.165 228 Q HA -0.002 4.338 4.340 0.000 0.000 0.197 228 Q C 1.933 177.885 176.000 -0.080 0.000 0.952 228 Q CA 1.613 57.358 55.803 -0.097 0.000 0.848 228 Q CB -0.235 28.467 28.738 -0.060 0.000 0.931 228 Q HN 0.289 nan 8.270 nan 0.000 0.470 229 S N -0.316 115.325 115.700 -0.098 0.000 2.540 229 S HA 0.094 4.564 4.470 0.000 0.000 0.218 229 S C 0.379 174.902 174.600 -0.127 0.000 0.977 229 S CA -0.419 57.729 58.200 -0.087 0.000 0.918 229 S CB 0.232 63.396 63.200 -0.061 0.000 0.806 229 S HN 0.063 nan 8.310 nan 0.000 0.496 230 N N 2.105 120.708 118.700 -0.162 0.000 2.518 230 N HA 0.268 5.008 4.740 0.000 0.000 0.254 230 N C 0.999 176.443 175.510 -0.110 0.000 0.979 230 N CA 0.377 53.328 53.050 -0.165 0.000 0.930 230 N CB 1.950 40.287 38.487 -0.251 0.000 1.152 230 N HN 0.241 nan 8.380 nan 0.000 0.505 231 S N 3.944 119.615 115.700 -0.048 0.000 2.381 231 S HA -0.220 4.250 4.470 0.000 0.000 0.230 231 S C 1.812 176.447 174.600 0.058 0.000 1.052 231 S CA 1.063 59.268 58.200 0.010 0.000 1.068 231 S CB -0.449 62.766 63.200 0.024 0.000 0.918 231 S HN 0.611 nan 8.310 nan 0.000 0.448 232 I N 2.497 123.094 120.570 0.045 0.000 2.233 232 I HA -0.044 4.126 4.170 0.000 0.000 0.243 232 I C 3.138 179.302 176.117 0.077 0.000 1.093 232 I CA 0.957 62.320 61.300 0.104 0.000 1.380 232 I CB -0.837 37.201 38.000 0.062 0.000 1.067 232 I HN 0.426 nan 8.210 nan 0.000 0.413 233 A N 0.982 123.747 122.820 -0.092 0.000 1.892 233 A HA -0.325 3.995 4.320 0.000 0.000 0.218 233 A C 2.373 179.909 177.584 -0.079 0.000 1.188 233 A CA 2.380 54.281 52.037 -0.227 0.000 0.631 233 A CB -0.697 17.830 19.000 -0.789 0.000 0.822 233 A HN 0.369 nan 8.150 nan 0.000 0.447 234 K N -1.884 118.474 120.400 -0.071 0.000 2.063 234 K HA -0.215 4.105 4.320 0.000 0.000 0.208 234 K C 1.922 178.578 176.600 0.093 0.000 1.048 234 K CA 1.841 58.123 56.287 -0.010 0.000 0.928 234 K CB -0.396 32.094 32.500 -0.017 0.000 0.713 234 K HN 0.594 nan 8.250 nan 0.000 0.442 235 Y N 1.088 121.414 120.300 0.043 0.000 2.224 235 Y HA -0.206 4.344 4.550 0.000 0.000 0.289 235 Y C 1.685 177.641 175.900 0.093 0.000 1.146 235 Y CA 1.667 59.814 58.100 0.078 0.000 1.182 235 Y CB 0.052 38.588 38.460 0.127 0.000 0.983 235 Y HN 0.201 nan 8.280 nan 0.000 0.524 236 N N -1.100 117.806 118.700 0.342 0.000 2.290 236 N HA -0.075 4.665 4.740 0.000 0.000 0.179 236 N C -0.725 174.679 175.510 -0.176 0.000 1.016 236 N CA 1.129 54.297 53.050 0.197 0.000 0.871 236 N CB 0.008 38.736 38.487 0.401 0.000 0.987 236 N HN 0.348 nan 8.380 nan 0.000 0.431 237 Y N -0.645 119.738 120.300 0.138 0.000 2.513 237 Y HA 0.326 4.876 4.550 0.000 0.000 0.341 237 Y C -1.828 174.090 175.900 0.031 0.000 1.075 237 Y CA -1.570 56.604 58.100 0.124 0.000 1.190 237 Y CB 1.850 40.481 38.460 0.285 0.000 1.111 237 Y HN -0.022 nan 8.280 nan 0.000 0.644 238 P HA -0.215 nan 4.420 nan 0.000 0.216 238 P C 0.136 177.455 177.300 0.032 0.000 1.157 238 P CA 1.875 64.987 63.100 0.019 0.000 0.880 238 P CB 0.191 31.878 31.700 -0.021 0.000 0.791 239 N N -1.387 117.350 118.700 0.062 0.000 2.453 239 N HA 0.244 4.984 4.740 0.000 0.000 0.270 239 N C 0.419 175.982 175.510 0.088 0.000 1.195 239 N CA -0.424 52.659 53.050 0.055 0.000 0.902 239 N CB 0.428 38.941 38.487 0.044 0.000 1.186 239 N HN -0.014 nan 8.380 nan 0.000 0.510 240 G N 0.723 109.592 108.800 0.116 0.000 2.437 240 G HA2 0.290 4.250 3.960 0.000 0.000 0.319 240 G HA3 0.290 4.250 3.960 0.000 0.000 0.319 240 G C -0.503 174.452 174.900 0.092 0.000 1.158 240 G CA -0.654 44.540 45.100 0.157 0.000 0.899 240 G HN 0.151 nan 8.290 nan 0.000 0.502 241 K N 1.604 122.085 120.400 0.135 0.000 2.205 241 K HA 0.303 4.623 4.320 0.000 0.000 0.279 241 K C -2.406 174.290 176.600 0.159 0.000 1.027 241 K CA -1.274 55.077 56.287 0.106 0.000 0.932 241 K CB 1.395 33.952 32.500 0.094 0.000 1.032 241 K HN 0.225 nan 8.250 nan 0.000 0.466 242 P HA 0.019 nan 4.420 nan 0.000 0.271 242 P C -1.062 176.353 177.300 0.193 0.000 1.216 242 P CA 0.075 63.239 63.100 0.107 0.000 0.771 242 P CB 0.634 32.358 31.700 0.040 0.000 0.864 243 E N 0.898 121.275 120.200 0.296 0.000 2.312 243 E HA 0.301 4.651 4.350 0.000 0.000 0.267 243 E C -0.755 175.970 176.600 0.208 0.000 0.894 243 E CA -0.726 55.818 56.400 0.239 0.000 0.773 243 E CB 1.562 31.394 29.700 0.219 0.000 1.241 243 E HN 0.495 nan 8.360 nan 0.000 0.432 244 H N 3.071 122.192 119.070 0.085 0.000 2.685 244 H HA 0.259 4.815 4.556 0.000 0.000 0.286 244 H C -0.119 175.221 175.328 0.021 0.000 1.102 244 H CA -0.144 55.904 56.048 -0.000 0.000 1.254 244 H CB 0.230 29.954 29.762 -0.063 0.000 1.397 244 H HN 0.529 nan 8.280 nan 0.000 0.473 245 L N 2.728 124.042 121.223 0.152 0.000 2.642 245 L HA 0.207 4.547 4.340 0.000 0.000 0.233 245 L C -0.191 176.766 176.870 0.144 0.000 1.077 245 L CA 0.061 55.029 54.840 0.213 0.000 0.879 245 L CB 0.461 42.605 42.059 0.142 0.000 1.151 245 L HN 0.365 nan 8.230 nan 0.000 0.495 246 D N -0.254 120.090 120.400 -0.094 0.000 2.198 246 D HA 0.505 5.146 4.640 0.000 0.000 0.245 246 D C -1.077 175.056 176.300 -0.278 0.000 1.079 246 D CA 0.176 54.136 54.000 -0.066 0.000 0.854 246 D CB 1.094 41.867 40.800 -0.045 0.000 1.148 246 D HN -0.113 nan 8.370 nan 0.000 0.456 247 Y N 0.434 120.749 120.300 0.026 0.000 2.609 247 Y HA 0.577 5.127 4.550 0.000 0.000 0.342 247 Y C -0.357 175.364 175.900 -0.298 0.000 1.058 247 Y CA -1.168 56.806 58.100 -0.210 0.000 1.055 247 Y CB 1.899 40.042 38.460 -0.528 0.000 1.292 247 Y HN 0.139 nan 8.280 nan 0.000 0.476 248 I N 2.824 123.228 120.570 -0.276 0.000 2.517 248 I HA 0.284 4.454 4.170 0.000 0.000 0.280 248 I C -1.406 174.578 176.117 -0.222 0.000 1.061 248 I CA -0.231 60.971 61.300 -0.164 0.000 1.091 248 I CB 0.661 38.648 38.000 -0.021 0.000 1.205 248 I HN 0.395 nan 8.210 nan 0.000 0.459 249 F N 2.785 122.808 119.950 0.122 0.000 2.452 249 F HA 0.673 5.200 4.527 0.000 0.000 0.353 249 F C 0.847 176.647 175.800 -0.000 0.000 1.089 249 F CA -0.659 57.365 58.000 0.041 0.000 1.080 249 F CB 1.343 40.331 39.000 -0.020 0.000 1.399 249 F HN 0.266 nan 8.300 nan 0.000 0.492 250 T N -2.374 112.269 114.554 0.149 0.000 2.921 250 T HA 0.320 4.670 4.350 0.000 0.000 0.297 250 T C -1.212 173.470 174.700 -0.030 0.000 1.013 250 T CA -0.998 61.066 62.100 -0.060 0.000 0.990 250 T CB 1.469 70.188 68.868 -0.248 0.000 1.023 250 T HN 0.495 nan 8.240 nan 0.000 0.447 251 D N 1.871 122.243 120.400 -0.047 0.000 2.533 251 D HA 0.041 4.681 4.640 0.000 0.000 0.236 251 D C 1.550 177.864 176.300 0.022 0.000 1.137 251 D CA 0.083 54.071 54.000 -0.020 0.000 0.867 251 D CB 0.893 41.669 40.800 -0.040 0.000 1.170 251 D HN 0.686 nan 8.370 nan 0.000 0.474 252 K N 2.030 122.431 120.400 0.002 0.000 2.288 252 K HA -0.094 4.226 4.320 0.000 0.000 0.201 252 K C 0.132 176.736 176.600 0.006 0.000 1.048 252 K CA 0.732 57.014 56.287 -0.009 0.000 0.956 252 K CB 0.293 32.770 32.500 -0.039 0.000 0.746 252 K HN 0.327 nan 8.250 nan 0.000 0.461 253 D N 0.616 121.043 120.400 0.045 0.000 2.336 253 D HA 0.104 4.744 4.640 0.000 0.000 0.228 253 D C -0.432 175.756 176.300 -0.185 0.000 1.120 253 D CA 0.284 54.257 54.000 -0.045 0.000 0.839 253 D CB 0.111 40.870 40.800 -0.069 0.000 0.932 253 D HN 0.317 nan 8.370 nan 0.000 0.509 254 H N -0.699 118.337 119.070 -0.057 0.000 2.908 254 H HA 0.276 4.832 4.556 0.000 0.000 0.350 254 H C -0.145 175.151 175.328 -0.053 0.000 1.217 254 H CA -0.892 55.125 56.048 -0.053 0.000 1.168 254 H CB 1.233 30.960 29.762 -0.058 0.000 1.891 254 H HN -0.296 nan 8.280 nan 0.000 0.566 255 K N 1.629 122.082 120.400 0.088 0.000 2.524 255 K HA -0.026 4.294 4.320 0.000 0.000 0.279 255 K C -0.598 175.993 176.600 -0.014 0.000 0.993 255 K CA -0.047 56.255 56.287 0.025 0.000 1.030 255 K CB 0.367 32.886 32.500 0.032 0.000 0.891 255 K HN 0.406 nan 8.250 nan 0.000 0.488 256 Q N 4.070 123.856 119.800 -0.023 0.000 2.241 256 Q HA 0.321 4.661 4.340 0.000 0.000 0.254 256 Q C -2.159 173.820 176.000 -0.035 0.000 0.917 256 Q CA -2.085 53.690 55.803 -0.046 0.000 0.919 256 Q CB 1.283 30.005 28.738 -0.026 0.000 1.237 256 Q HN 0.553 nan 8.270 nan 0.000 0.434 257 P HA 0.096 nan 4.420 nan 0.000 0.272 257 P C 0.393 177.702 177.300 0.014 0.000 1.240 257 P CA -0.234 62.868 63.100 0.003 0.000 0.791 257 P CB 0.929 32.652 31.700 0.038 0.000 0.978 258 K N -0.086 120.329 120.400 0.026 0.000 2.063 258 K HA -0.156 4.164 4.320 0.000 0.000 0.208 258 K C 0.610 177.221 176.600 0.018 0.000 1.048 258 K CA 1.433 57.732 56.287 0.020 0.000 0.928 258 K CB -0.044 32.469 32.500 0.022 0.000 0.713 258 K HN 0.325 nan 8.250 nan 0.000 0.442 259 Q N 0.672 120.485 119.800 0.022 0.000 3.025 259 Q HA 0.200 4.540 4.340 0.000 0.000 0.216 259 Q C -1.958 174.054 176.000 0.019 0.000 0.828 259 Q CA -0.188 55.626 55.803 0.018 0.000 0.806 259 Q CB 0.862 29.609 28.738 0.016 0.000 1.423 259 Q HN 0.035 nan 8.270 nan 0.000 0.455 260 L N 3.448 124.682 121.223 0.018 0.000 2.462 260 L HA 0.483 4.823 4.340 0.000 0.000 0.272 260 L C -1.053 175.806 176.870 -0.018 0.000 1.166 260 L CA 0.377 55.230 54.840 0.022 0.000 0.880 260 L CB 0.834 42.914 42.059 0.035 0.000 1.142 260 L HN 0.475 nan 8.230 nan 0.000 0.473 261 V N 4.937 124.838 119.914 -0.021 0.000 2.680 261 V HA 0.492 4.612 4.120 0.000 0.000 0.309 261 V C -0.471 175.576 176.094 -0.077 0.000 1.052 261 V CA -0.897 61.366 62.300 -0.062 0.000 0.908 261 V CB 2.142 33.953 31.823 -0.020 0.000 1.001 261 V HN 0.751 nan 8.190 nan 0.000 0.431 262 N N 2.993 121.608 118.700 -0.142 0.000 2.444 262 N HA 0.352 5.092 4.740 0.000 0.000 0.262 262 N C -0.686 174.842 175.510 0.030 0.000 0.974 262 N CA -0.378 52.631 53.050 -0.067 0.000 0.933 262 N CB 1.646 40.085 38.487 -0.080 0.000 1.137 262 N HN 0.806 nan 8.380 nan 0.000 0.498 263 E N 2.347 122.559 120.200 0.020 0.000 2.145 263 E HA 0.302 4.652 4.350 0.000 0.000 0.270 263 E C -0.985 175.614 176.600 -0.001 0.000 0.906 263 E CA -0.692 55.729 56.400 0.034 0.000 0.761 263 E CB 0.978 30.688 29.700 0.017 0.000 1.116 263 E HN 0.158 nan 8.360 nan 0.000 0.408 264 V N 5.113 125.033 119.914 0.010 0.000 2.470 264 V HA 0.096 4.216 4.120 0.000 0.000 0.276 264 V C -0.007 176.036 176.094 -0.084 0.000 1.040 264 V CA -0.388 61.868 62.300 -0.072 0.000 1.008 264 V CB 1.186 32.964 31.823 -0.076 0.000 0.990 264 V HN 0.504 nan 8.190 nan 0.000 0.477 265 V N 5.168 124.975 119.914 -0.178 0.000 2.350 265 V HA 0.234 4.355 4.120 0.000 0.000 0.276 265 V C 0.963 176.912 176.094 -0.242 0.000 1.028 265 V CA -0.104 62.087 62.300 -0.181 0.000 0.860 265 V CB 1.742 33.436 31.823 -0.215 0.000 0.990 265 V HN 1.021 nan 8.190 nan 0.000 0.453 266 T N 0.711 115.168 114.554 -0.162 0.000 3.327 266 T HA 0.216 4.566 4.350 0.000 0.000 0.241 266 T C 0.251 174.871 174.700 -0.132 0.000 0.907 266 T CA -0.377 61.607 62.100 -0.193 0.000 0.931 266 T CB -0.366 68.391 68.868 -0.185 0.000 1.112 266 T HN 0.692 nan 8.240 nan 0.000 0.589 267 E N 1.745 121.867 120.200 -0.131 0.000 2.414 267 E HA 0.167 4.517 4.350 0.000 0.000 0.263 267 E C -0.185 176.406 176.600 -0.015 0.000 1.000 267 E CA -0.058 56.323 56.400 -0.032 0.000 0.914 267 E CB 0.500 30.241 29.700 0.068 0.000 0.948 267 E HN 0.436 nan 8.360 nan 0.000 0.444 268 K N 4.301 124.709 120.400 0.014 0.000 2.281 268 K HA 0.460 4.780 4.320 0.000 0.000 0.242 268 K C -2.290 174.345 176.600 0.058 0.000 0.971 268 K CA -1.943 54.359 56.287 0.025 0.000 0.834 268 K CB 1.346 33.843 32.500 -0.004 0.000 1.181 268 K HN 0.456 nan 8.250 nan 0.000 0.435 269 P HA 0.181 nan 4.420 nan 0.000 0.276 269 P C -1.063 176.266 177.300 0.050 0.000 1.261 269 P CA -0.601 62.555 63.100 0.092 0.000 0.800 269 P CB 0.521 32.286 31.700 0.110 0.000 1.066 270 K N 1.614 122.056 120.400 0.070 0.000 2.258 270 K HA 0.282 4.602 4.320 0.000 0.000 0.284 270 K C -2.117 174.403 176.600 -0.134 0.000 1.051 270 K CA -1.393 54.846 56.287 -0.081 0.000 0.923 270 K CB 0.229 32.672 32.500 -0.096 0.000 1.046 270 K HN 0.402 nan 8.250 nan 0.000 0.474 271 P HA 0.122 nan 4.420 nan 0.000 0.286 271 P C -1.371 175.762 177.300 -0.278 0.000 1.321 271 P CA -0.367 62.644 63.100 -0.148 0.000 0.790 271 P CB 0.201 31.822 31.700 -0.132 0.000 0.897 272 W N 3.013 124.297 121.300 -0.027 0.000 2.329 272 W HA 0.310 4.970 4.660 0.000 0.000 0.312 272 W C 1.010 177.475 176.519 -0.090 0.000 1.054 272 W CA -0.511 56.805 57.345 -0.048 0.000 1.245 272 W CB 1.090 30.528 29.460 -0.037 0.000 1.255 272 W HN 0.270 nan 8.180 nan 0.000 0.436 273 N N 1.409 120.167 118.700 0.096 0.000 2.325 273 N HA 0.010 4.751 4.740 0.000 0.000 0.182 273 N C -0.508 174.957 175.510 -0.075 0.000 1.088 273 N CA 0.716 53.762 53.050 -0.006 0.000 0.879 273 N CB 0.409 38.885 38.487 -0.019 0.000 0.983 273 N HN 0.459 nan 8.380 nan 0.000 0.471 274 D N -1.622 118.745 120.400 -0.054 0.000 2.552 274 D HA 0.195 4.836 4.640 0.000 0.000 0.239 274 D C 0.248 176.438 176.300 -0.183 0.000 1.139 274 D CA -0.542 53.357 54.000 -0.169 0.000 0.914 274 D CB 1.374 42.140 40.800 -0.057 0.000 1.461 274 D HN -0.195 nan 8.370 nan 0.000 0.462 275 F N 0.422 120.400 119.950 0.047 0.000 2.293 275 F HA 0.051 4.578 4.527 0.000 0.000 0.297 275 F C 1.490 177.269 175.800 -0.034 0.000 1.089 275 F CA 0.536 58.540 58.000 0.007 0.000 1.377 275 F CB 0.302 39.315 39.000 0.021 0.000 1.051 275 F HN 0.085 nan 8.300 nan 0.000 0.511 276 S N -1.122 114.659 115.700 0.136 0.000 2.643 276 S HA 0.199 4.669 4.470 0.000 0.000 0.270 276 S C -0.048 174.552 174.600 0.000 0.000 1.166 276 S CA -0.348 57.891 58.200 0.065 0.000 0.815 276 S CB 0.776 64.032 63.200 0.094 0.000 1.139 276 S HN 0.196 nan 8.310 nan 0.000 0.472 277 D N 0.353 120.766 120.400 0.022 0.000 2.269 277 D HA 0.017 4.658 4.640 0.000 0.000 0.208 277 D C 0.341 176.534 176.300 -0.179 0.000 0.963 277 D CA 1.219 55.184 54.000 -0.058 0.000 0.864 277 D CB -0.452 40.340 40.800 -0.014 0.000 0.936 277 D HN 0.503 nan 8.370 nan 0.000 0.505 278 H N -1.289 117.707 119.070 -0.122 0.000 2.483 278 H HA 0.384 4.940 4.556 0.000 0.000 0.338 278 H C -0.672 174.567 175.328 -0.148 0.000 1.152 278 H CA -0.553 55.428 56.048 -0.111 0.000 1.264 278 H CB 0.739 30.490 29.762 -0.019 0.000 1.510 278 H HN -0.139 nan 8.280 nan 0.000 0.530 279 Y N 0.963 121.365 120.300 0.170 0.000 2.326 279 Y HA 0.295 4.845 4.550 0.000 0.000 0.324 279 Y C -1.654 174.317 175.900 0.118 0.000 1.291 279 Y CA -2.241 55.942 58.100 0.140 0.000 1.348 279 Y CB 0.068 38.586 38.460 0.097 0.000 1.294 279 Y HN 0.582 nan 8.280 nan 0.000 0.525 280 P HA 0.245 nan 4.420 nan 0.000 0.284 280 P C -1.137 176.223 177.300 0.099 0.000 1.253 280 P CA -0.234 62.943 63.100 0.127 0.000 0.800 280 P CB 0.674 32.414 31.700 0.068 0.000 0.961 281 I N 2.439 123.041 120.570 0.052 0.000 2.359 281 I HA 0.328 4.498 4.170 0.000 0.000 0.294 281 I C 0.565 176.679 176.117 -0.005 0.000 0.987 281 I CA -0.770 60.541 61.300 0.019 0.000 1.225 281 I CB 1.010 39.014 38.000 0.006 0.000 1.366 281 I HN 0.290 nan 8.210 nan 0.000 0.466 282 K N 4.043 124.430 120.400 -0.022 0.000 2.182 282 K HA 0.806 5.126 4.320 0.000 0.000 0.262 282 K C -0.889 175.623 176.600 -0.146 0.000 0.957 282 K CA -0.525 55.753 56.287 -0.015 0.000 0.842 282 K CB 1.951 34.503 32.500 0.087 0.000 1.099 282 K HN 0.769 nan 8.250 nan 0.000 0.438 283 A N 3.585 126.331 122.820 -0.123 0.000 2.371 283 A HA 0.699 5.019 4.320 0.000 0.000 0.311 283 A C -1.636 175.859 177.584 -0.147 0.000 1.068 283 A CA -0.648 51.239 52.037 -0.251 0.000 0.744 283 A CB 0.473 19.393 19.000 -0.133 0.000 1.239 283 A HN 0.782 nan 8.150 nan 0.000 0.435 284 Y N -1.437 118.860 120.300 -0.005 0.000 2.689 284 Y HA 0.692 5.242 4.550 0.000 0.000 0.333 284 Y C -0.315 175.583 175.900 -0.004 0.000 1.208 284 Y CA -1.123 56.974 58.100 -0.005 0.000 1.055 284 Y CB 1.195 39.651 38.460 -0.006 0.000 1.304 284 Y HN 0.310 nan 8.280 nan 0.000 0.455 285 S N 1.887 117.753 115.700 0.276 0.000 2.567 285 S HA 0.305 4.775 4.470 0.000 0.000 0.262 285 S C -0.267 174.432 174.600 0.166 0.000 1.237 285 S CA -0.947 57.353 58.200 0.166 0.000 1.093 285 S CB 0.062 63.312 63.200 0.083 0.000 1.095 285 S HN 0.456 nan 8.310 nan 0.000 0.489 286 K N 0.000 120.541 120.400 0.235 0.000 2.780 286 K HA 0.000 4.320 4.320 0.000 0.000 0.191 286 K CA 0.000 56.366 56.287 0.131 0.000 0.838 286 K CB 0.000 32.614 32.500 0.191 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543