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 2hbs_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPVEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.052 176.094 -0.070 0.000 1.182 1 V CA 0.000 62.226 62.300 -0.123 0.000 1.235 1 V CB 0.000 31.748 31.823 -0.125 0.000 1.184 2 H N 3.130 122.178 119.070 -0.037 0.000 2.476 2 H HA 0.822 5.378 4.556 -0.000 0.000 0.328 2 H C -1.364 173.936 175.328 -0.047 0.000 1.073 2 H CA -1.206 54.817 56.048 -0.041 0.000 1.229 2 H CB 1.137 30.879 29.762 -0.033 0.000 1.432 2 H HN 0.409 nan 8.280 nan 0.000 0.477 3 L N 4.275 125.582 121.223 0.139 0.000 2.307 3 L HA 0.353 4.693 4.340 -0.001 0.000 0.284 3 L C 0.732 177.618 176.870 0.027 0.000 1.023 3 L CA -0.503 54.377 54.840 0.067 0.000 0.810 3 L CB 1.599 43.644 42.059 -0.023 0.000 1.231 3 L HN 1.035 nan 8.230 nan 0.000 0.423 4 T N 0.138 114.697 114.554 0.009 0.000 2.816 4 T HA 0.316 4.666 4.350 -0.001 0.000 0.282 4 T C -1.798 172.877 174.700 -0.041 0.000 0.993 4 T CA -1.471 60.606 62.100 -0.038 0.000 0.994 4 T CB 1.208 70.050 68.868 -0.043 0.000 1.025 4 T HN 0.331 nan 8.240 nan 0.000 0.529 5 P HA -0.073 nan 4.420 nan 0.000 0.216 5 P C 1.683 178.957 177.300 -0.043 0.000 1.150 5 P CA 0.509 63.583 63.100 -0.044 0.000 0.843 5 P CB -0.136 31.539 31.700 -0.041 0.000 0.787 6 V N -0.188 119.703 119.914 -0.038 0.000 2.358 6 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 6 V C 2.232 178.299 176.094 -0.045 0.000 1.047 6 V CA 1.801 64.080 62.300 -0.036 0.000 1.035 6 V CB -1.095 30.710 31.823 -0.030 0.000 0.658 6 V HN 0.172 nan 8.190 nan 0.000 0.452 7 E N 0.079 120.250 120.200 -0.048 0.000 2.051 7 E HA -0.238 4.111 4.350 -0.001 0.000 0.192 7 E C 2.309 178.849 176.600 -0.100 0.000 0.991 7 E CA 1.338 57.698 56.400 -0.066 0.000 0.799 7 E CB -0.171 29.500 29.700 -0.049 0.000 0.748 7 E HN 0.556 nan 8.360 nan 0.000 0.449 8 K N 0.373 120.720 120.400 -0.088 0.000 2.063 8 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 8 K C 2.439 178.982 176.600 -0.095 0.000 1.048 8 K CA 1.300 57.523 56.287 -0.106 0.000 0.928 8 K CB -0.251 32.197 32.500 -0.086 0.000 0.713 8 K HN -0.035 nan 8.250 nan 0.000 0.442 9 S N 0.562 116.223 115.700 -0.065 0.000 2.383 9 S HA -0.104 4.366 4.470 -0.001 0.000 0.227 9 S C 2.075 176.656 174.600 -0.032 0.000 1.026 9 S CA 1.094 59.269 58.200 -0.042 0.000 0.981 9 S CB -0.154 63.027 63.200 -0.032 0.000 0.818 9 S HN 0.361 nan 8.310 nan 0.000 0.472 10 A N 0.832 123.625 122.820 -0.045 0.000 1.902 10 A HA -0.005 4.315 4.320 -0.001 0.000 0.217 10 A C 2.329 179.907 177.584 -0.010 0.000 1.181 10 A CA 1.789 53.811 52.037 -0.024 0.000 0.623 10 A CB -1.040 17.935 19.000 -0.041 0.000 0.818 10 A HN 0.448 nan 8.150 nan 0.000 0.443 11 V N 0.488 120.319 119.914 -0.138 0.000 2.261 11 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 11 V C 3.043 179.138 176.094 0.001 0.000 1.047 11 V CA 2.557 64.678 62.300 -0.299 0.000 1.015 11 V CB -1.314 30.209 31.823 -0.499 0.000 0.642 11 V HN 0.840 nan 8.190 nan 0.000 0.446 12 T N -1.452 113.104 114.554 0.003 0.000 2.904 12 T HA -0.020 4.330 4.350 -0.001 0.000 0.267 12 T C 1.921 176.717 174.700 0.160 0.000 1.059 12 T CA 1.227 63.390 62.100 0.104 0.000 1.137 12 T CB -0.367 68.518 68.868 0.029 0.000 0.879 12 T HN 0.435 nan 8.240 nan 0.000 0.467 13 A N 1.789 124.670 122.820 0.101 0.000 1.865 13 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 13 A C 2.328 179.983 177.584 0.118 0.000 1.191 13 A CA 1.701 53.790 52.037 0.088 0.000 0.623 13 A CB -1.086 17.943 19.000 0.048 0.000 0.826 13 A HN 0.461 nan 8.150 nan 0.000 0.444 14 L N -1.374 119.934 121.223 0.143 0.000 2.093 14 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 14 L C 2.306 179.306 176.870 0.217 0.000 1.085 14 L CA 1.635 56.522 54.840 0.078 0.000 0.755 14 L CB -0.454 41.642 42.059 0.061 0.000 0.904 14 L HN 0.684 nan 8.230 nan 0.000 0.435 15 W N 0.192 121.599 121.300 0.177 0.000 2.350 15 W HA -0.173 4.486 4.660 -0.001 0.000 0.289 15 W C 1.897 178.510 176.519 0.156 0.000 1.215 15 W CA 1.086 58.559 57.345 0.214 0.000 1.236 15 W CB -0.224 29.377 29.460 0.235 0.000 1.130 15 W HN 0.395 nan 8.180 nan 0.000 0.541 16 G N 0.473 109.402 108.800 0.214 0.000 2.470 16 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.220 16 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.220 16 G C 1.430 176.359 174.900 0.049 0.000 1.121 16 G CA 0.593 45.754 45.100 0.101 0.000 0.766 16 G HN 0.249 nan 8.290 nan 0.000 0.553 17 K N -0.320 120.136 120.400 0.092 0.000 2.404 17 K HA 0.234 4.554 4.320 -0.001 0.000 0.194 17 K C 0.088 176.786 176.600 0.162 0.000 1.023 17 K CA -0.310 56.078 56.287 0.169 0.000 1.094 17 K CB 0.945 33.634 32.500 0.315 0.000 0.841 17 K HN 0.117 nan 8.250 nan 0.000 0.523 18 V N 2.583 122.471 119.914 -0.044 0.000 2.546 18 V HA 0.041 4.161 4.120 -0.001 0.000 0.284 18 V C 0.053 175.928 176.094 -0.365 0.000 1.050 18 V CA -0.811 61.304 62.300 -0.309 0.000 0.981 18 V CB 1.178 32.516 31.823 -0.809 0.000 0.990 18 V HN 0.216 nan 8.190 nan 0.000 0.474 19 N N 4.145 122.647 118.700 -0.330 0.000 2.558 19 N HA 0.086 4.826 4.740 -0.001 0.000 0.233 19 N C 0.690 176.046 175.510 -0.257 0.000 1.038 19 N CA -0.010 52.903 53.050 -0.227 0.000 0.934 19 N CB 1.437 39.835 38.487 -0.148 0.000 1.175 19 N HN 0.467 nan 8.380 nan 0.000 0.512 20 V N 3.539 123.314 119.914 -0.232 0.000 2.453 20 V HA -0.248 3.872 4.120 -0.001 0.000 0.252 20 V C 1.055 177.107 176.094 -0.069 0.000 1.068 20 V CA 2.109 64.326 62.300 -0.138 0.000 1.070 20 V CB -0.152 31.666 31.823 -0.007 0.000 0.664 20 V HN 0.563 nan 8.190 nan 0.000 0.461 21 D N -0.323 120.039 120.400 -0.063 0.000 2.078 21 D HA -0.149 4.491 4.640 -0.001 0.000 0.193 21 D C 2.199 178.465 176.300 -0.057 0.000 0.990 21 D CA 1.621 55.596 54.000 -0.042 0.000 0.827 21 D CB -0.318 40.461 40.800 -0.035 0.000 0.975 21 D HN 0.467 nan 8.370 nan 0.000 0.451 22 E N 0.213 120.365 120.200 -0.080 0.000 2.031 22 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 22 E C 2.227 178.767 176.600 -0.101 0.000 0.994 22 E CA 0.400 56.751 56.400 -0.081 0.000 0.800 22 E CB -0.358 29.293 29.700 -0.081 0.000 0.752 22 E HN 0.034 nan 8.360 nan 0.000 0.447 23 V N 0.069 119.886 119.914 -0.161 0.000 2.407 23 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 23 V C 2.187 178.226 176.094 -0.091 0.000 1.055 23 V CA 1.856 64.054 62.300 -0.169 0.000 1.049 23 V CB -0.995 30.665 31.823 -0.272 0.000 0.662 23 V HN 0.424 nan 8.190 nan 0.000 0.455 24 G N 0.181 108.943 108.800 -0.063 0.000 2.421 24 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.216 24 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.216 24 G C 1.628 176.505 174.900 -0.038 0.000 1.171 24 G CA 0.950 46.029 45.100 -0.034 0.000 0.775 24 G HN 0.574 nan 8.290 nan 0.000 0.543 25 G N 0.283 109.060 108.800 -0.039 0.000 2.402 25 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.216 25 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.216 25 G C 1.663 176.541 174.900 -0.038 0.000 1.162 25 G CA 1.054 46.134 45.100 -0.033 0.000 0.777 25 G HN 0.333 nan 8.290 nan 0.000 0.539 26 E N 0.911 121.084 120.200 -0.045 0.000 2.031 26 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 26 E C 2.995 179.565 176.600 -0.050 0.000 0.994 26 E CA 1.169 57.543 56.400 -0.044 0.000 0.800 26 E CB -0.649 29.027 29.700 -0.040 0.000 0.752 26 E HN 0.313 nan 8.360 nan 0.000 0.447 27 A N 1.097 123.884 122.820 -0.054 0.000 1.858 27 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 27 A C 2.287 179.846 177.584 -0.042 0.000 1.190 27 A CA 1.498 53.504 52.037 -0.052 0.000 0.617 27 A CB -0.726 18.236 19.000 -0.064 0.000 0.827 27 A HN 0.247 nan 8.150 nan 0.000 0.443 28 L N -0.077 121.121 121.223 -0.041 0.000 2.093 28 L HA 0.028 4.368 4.340 -0.001 0.000 0.208 28 L C 2.419 179.253 176.870 -0.059 0.000 1.085 28 L CA 2.087 56.902 54.840 -0.042 0.000 0.755 28 L CB -0.918 41.120 42.059 -0.035 0.000 0.904 28 L HN 0.325 nan 8.230 nan 0.000 0.435 29 G N -0.895 107.874 108.800 -0.051 0.000 2.404 29 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.215 29 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.215 29 G C 1.722 176.582 174.900 -0.067 0.000 1.174 29 G CA 0.622 45.691 45.100 -0.053 0.000 0.780 29 G HN 0.369 nan 8.290 nan 0.000 0.537 30 R N -0.533 119.924 120.500 -0.072 0.000 2.189 30 R HA 0.087 4.426 4.340 -0.001 0.000 0.223 30 R C 2.373 178.605 176.300 -0.113 0.000 1.092 30 R CA 0.601 56.641 56.100 -0.099 0.000 0.989 30 R CB -0.326 29.915 30.300 -0.099 0.000 0.876 30 R HN 0.370 nan 8.270 nan 0.000 0.457 31 L N 0.516 121.702 121.223 -0.062 0.000 2.027 31 L HA -0.125 4.215 4.340 -0.001 0.000 0.206 31 L C 1.668 178.499 176.870 -0.065 0.000 1.074 31 L CA 1.678 56.510 54.840 -0.013 0.000 0.745 31 L CB -0.276 41.801 42.059 0.031 0.000 0.898 31 L HN 0.034 nan 8.230 nan 0.000 0.433 32 L N -1.215 119.968 121.223 -0.067 0.000 2.191 32 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 32 L C 2.343 179.153 176.870 -0.100 0.000 1.103 32 L CA 1.162 55.964 54.840 -0.064 0.000 0.769 32 L CB -0.914 41.117 42.059 -0.047 0.000 0.908 32 L HN 0.116 nan 8.230 nan 0.000 0.438 33 V N -1.920 117.920 119.914 -0.124 0.000 2.379 33 V HA -0.131 3.989 4.120 -0.001 0.000 0.243 33 V C 2.260 178.220 176.094 -0.222 0.000 1.035 33 V CA 1.060 63.278 62.300 -0.136 0.000 1.035 33 V CB -0.069 31.684 31.823 -0.117 0.000 0.673 33 V HN 0.186 nan 8.190 nan 0.000 0.457 34 V N -1.453 118.250 119.914 -0.351 0.000 2.453 34 V HA -0.090 4.030 4.120 -0.001 0.000 0.247 34 V C 0.688 176.263 176.094 -0.865 0.000 1.048 34 V CA 1.252 63.184 62.300 -0.614 0.000 1.049 34 V CB -0.531 30.819 31.823 -0.789 0.000 0.672 34 V HN 0.596 nan 8.190 nan 0.000 0.457 35 Y N -0.822 119.244 120.300 -0.390 0.000 2.748 35 Y HA 0.403 4.953 4.550 -0.001 0.000 0.359 35 Y C -1.848 173.563 175.900 -0.815 0.000 1.030 35 Y CA -3.267 54.279 58.100 -0.925 0.000 1.169 35 Y CB 0.410 38.227 38.460 -1.070 0.000 1.127 35 Y HN 0.159 nan 8.280 nan 0.000 0.644 36 P HA -0.226 nan 4.420 nan 0.000 0.217 36 P C 1.277 178.602 177.300 0.042 0.000 1.148 36 P CA 2.062 65.128 63.100 -0.057 0.000 0.834 36 P CB -0.064 31.683 31.700 0.079 0.000 0.783 37 W N -0.222 121.123 121.300 0.075 0.000 2.538 37 W HA -0.093 4.566 4.660 -0.001 0.000 0.254 37 W C 1.489 178.021 176.519 0.021 0.000 1.249 37 W CA 1.321 58.681 57.345 0.025 0.000 1.253 37 W CB -2.390 27.078 29.460 0.013 0.000 1.130 37 W HN -0.039 nan 8.180 nan 0.000 0.618 38 T N -1.859 112.638 114.554 -0.094 0.000 2.995 38 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 38 T C 1.532 176.370 174.700 0.230 0.000 1.091 38 T CA 1.288 63.449 62.100 0.102 0.000 1.128 38 T CB -0.537 68.376 68.868 0.076 0.000 0.891 38 T HN 0.445 nan 8.240 nan 0.000 0.492 39 Q N 1.187 121.069 119.800 0.137 0.000 2.439 39 Q HA -0.086 4.253 4.340 -0.001 0.000 0.211 39 Q C 2.429 178.449 176.000 0.034 0.000 0.978 39 Q CA 1.044 56.952 55.803 0.175 0.000 0.897 39 Q CB -0.357 28.437 28.738 0.093 0.000 0.956 39 Q HN 0.773 nan 8.270 nan 0.000 0.483 40 R N -0.290 120.120 120.500 -0.150 0.000 2.200 40 R HA -0.133 4.207 4.340 -0.001 0.000 0.234 40 R C 0.938 176.926 176.300 -0.520 0.000 1.127 40 R CA 1.399 57.288 56.100 -0.353 0.000 0.989 40 R CB -0.348 29.666 30.300 -0.477 0.000 0.869 40 R HN 0.175 nan 8.270 nan 0.000 0.459 41 F N -0.250 119.468 119.950 -0.388 0.000 2.754 41 F HA 0.245 4.772 4.527 -0.000 0.000 0.297 41 F C 0.419 175.602 175.800 -1.027 0.000 1.122 41 F CA -0.067 57.479 58.000 -0.756 0.000 1.400 41 F CB 0.322 38.657 39.000 -1.109 0.000 1.117 41 F HN -0.110 nan 8.300 nan 0.000 0.587 42 F N -0.503 119.337 119.950 -0.184 0.000 2.881 42 F HA 0.301 4.827 4.527 -0.001 0.000 0.343 42 F C 1.341 177.011 175.800 -0.217 0.000 1.233 42 F CA -0.648 57.062 58.000 -0.482 0.000 1.262 42 F CB -0.331 38.119 39.000 -0.917 0.000 0.980 42 F HN -0.173 nan 8.300 nan 0.000 0.506 43 E N 0.245 120.441 120.200 -0.007 0.000 2.204 43 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 43 E C 1.986 178.646 176.600 0.100 0.000 0.990 43 E CA 1.421 57.845 56.400 0.041 0.000 0.821 43 E CB -0.155 29.543 29.700 -0.002 0.000 0.750 43 E HN 0.443 nan 8.360 nan 0.000 0.477 44 S N -0.184 115.596 115.700 0.133 0.000 2.562 44 S HA 0.019 4.489 4.470 -0.001 0.000 0.221 44 S C 1.537 176.335 174.600 0.330 0.000 0.975 44 S CA -0.148 58.166 58.200 0.190 0.000 0.918 44 S CB -0.266 63.033 63.200 0.166 0.000 0.772 44 S HN 0.010 nan 8.310 nan 0.000 0.531 45 F N 3.038 123.047 119.950 0.099 0.000 2.546 45 F HA 0.313 4.839 4.527 -0.000 0.000 0.298 45 F C 1.918 177.747 175.800 0.049 0.000 1.120 45 F CA -0.045 58.002 58.000 0.079 0.000 1.456 45 F CB -0.955 38.102 39.000 0.095 0.000 1.088 45 F HN 0.508 nan 8.300 nan 0.000 0.572 46 G N -0.285 108.649 108.800 0.224 0.000 2.418 46 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.206 46 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.206 46 G C -1.021 173.943 174.900 0.107 0.000 1.202 46 G CA -0.412 44.763 45.100 0.124 0.000 1.061 46 G HN 0.151 nan 8.290 nan 0.000 0.563 47 D N 0.722 121.165 120.400 0.073 0.000 2.383 47 D HA 0.524 5.164 4.640 -0.001 0.000 0.252 47 D C 1.102 177.441 176.300 0.064 0.000 1.166 47 D CA 0.192 54.226 54.000 0.057 0.000 0.879 47 D CB 0.442 41.264 40.800 0.036 0.000 1.164 47 D HN 0.517 nan 8.370 nan 0.000 0.462 48 L N 2.824 124.083 121.223 0.060 0.000 3.439 48 L HA 0.083 4.423 4.340 -0.001 0.000 0.313 48 L C 1.718 178.608 176.870 0.033 0.000 1.292 48 L CA -0.154 54.718 54.840 0.054 0.000 1.020 48 L CB 0.234 42.339 42.059 0.076 0.000 1.424 48 L HN 0.383 nan 8.230 nan 0.000 0.612 49 S N -1.150 114.566 115.700 0.028 0.000 2.423 49 S HA -0.036 4.433 4.470 -0.001 0.000 0.231 49 S C 1.039 175.644 174.600 0.009 0.000 1.014 49 S CA 0.984 59.195 58.200 0.019 0.000 0.965 49 S CB -0.487 62.723 63.200 0.018 0.000 0.785 49 S HN 0.486 nan 8.310 nan 0.000 0.495 50 T N -3.001 111.556 114.554 0.005 0.000 2.901 50 T HA 0.587 4.937 4.350 -0.001 0.000 0.293 50 T C -2.723 171.970 174.700 -0.011 0.000 1.084 50 T CA -1.962 60.135 62.100 -0.004 0.000 1.008 50 T CB 1.631 70.496 68.868 -0.004 0.000 1.170 50 T HN -0.246 nan 8.240 nan 0.000 0.509 51 P HA -0.086 nan 4.420 nan 0.000 0.215 51 P C 1.006 178.291 177.300 -0.025 0.000 1.157 51 P CA 1.128 64.208 63.100 -0.032 0.000 0.874 51 P CB 0.034 31.710 31.700 -0.040 0.000 0.790 52 D N -0.980 119.408 120.400 -0.019 0.000 2.178 52 D HA -0.085 4.555 4.640 -0.001 0.000 0.202 52 D C 1.920 178.214 176.300 -0.010 0.000 0.974 52 D CA 1.342 55.333 54.000 -0.016 0.000 0.841 52 D CB -0.545 40.247 40.800 -0.013 0.000 0.953 52 D HN 0.102 nan 8.370 nan 0.000 0.478 53 A N 0.745 123.563 122.820 -0.004 0.000 1.929 53 A HA -0.075 4.245 4.320 -0.001 0.000 0.216 53 A C 2.529 180.118 177.584 0.009 0.000 1.176 53 A CA 0.837 52.877 52.037 0.004 0.000 0.628 53 A CB -0.565 18.441 19.000 0.011 0.000 0.816 53 A HN 0.113 nan 8.150 nan 0.000 0.444 54 V N 0.049 119.966 119.914 0.006 0.000 2.244 54 V HA -0.265 3.855 4.120 -0.001 0.000 0.244 54 V C 2.678 178.770 176.094 -0.003 0.000 1.042 54 V CA 2.001 64.307 62.300 0.009 0.000 1.006 54 V CB -0.697 31.122 31.823 -0.008 0.000 0.641 54 V HN 0.476 nan 8.190 nan 0.000 0.446 55 M N 0.753 120.343 119.600 -0.016 0.000 2.108 55 M HA -0.108 4.372 4.480 -0.001 0.000 0.261 55 M C 2.162 178.451 176.300 -0.019 0.000 1.066 55 M CA 2.143 57.430 55.300 -0.022 0.000 1.107 55 M CB -1.844 30.739 32.600 -0.027 0.000 1.356 55 M HN 0.454 nan 8.290 nan 0.000 0.406 56 G N -0.154 108.636 108.800 -0.016 0.000 2.813 56 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.209 56 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.209 56 G C 0.702 175.589 174.900 -0.021 0.000 1.150 56 G CA -0.227 44.862 45.100 -0.018 0.000 0.785 56 G HN 0.422 nan 8.290 nan 0.000 0.535 57 N N 1.632 120.322 118.700 -0.017 0.000 2.434 57 N HA 0.048 4.787 4.740 -0.001 0.000 0.268 57 N C -0.967 174.505 175.510 -0.064 0.000 1.256 57 N CA -1.280 51.754 53.050 -0.026 0.000 0.914 57 N CB 1.867 40.358 38.487 0.007 0.000 1.088 57 N HN 0.029 nan 8.380 nan 0.000 0.478 58 P HA -0.143 nan 4.420 nan 0.000 0.218 58 P C 0.724 177.922 177.300 -0.170 0.000 1.148 58 P CA 1.270 64.311 63.100 -0.097 0.000 0.822 58 P CB 0.470 32.123 31.700 -0.078 0.000 0.784 59 K N -0.340 119.884 120.400 -0.292 0.000 2.103 59 K HA -0.021 4.298 4.320 -0.001 0.000 0.204 59 K C 2.148 178.357 176.600 -0.651 0.000 1.052 59 K CA 0.821 56.737 56.287 -0.619 0.000 0.945 59 K CB -0.478 31.404 32.500 -1.030 0.000 0.722 59 K HN 0.003 nan 8.250 nan 0.000 0.443 60 V N 1.982 121.712 119.914 -0.306 0.000 2.295 60 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 60 V C 2.091 178.191 176.094 0.011 0.000 1.049 60 V CA 1.733 64.046 62.300 0.021 0.000 1.024 60 V CB -0.338 31.520 31.823 0.059 0.000 0.648 60 V HN 0.296 nan 8.190 nan 0.000 0.447 61 K N 0.161 120.536 120.400 -0.041 0.000 2.026 61 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 61 K C 2.314 178.906 176.600 -0.013 0.000 1.048 61 K CA 1.510 57.781 56.287 -0.027 0.000 0.929 61 K CB -0.449 32.028 32.500 -0.038 0.000 0.713 61 K HN 0.469 nan 8.250 nan 0.000 0.439 62 A N 0.882 123.682 122.820 -0.033 0.000 1.933 62 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 62 A C 1.931 179.560 177.584 0.076 0.000 1.175 62 A CA 1.785 53.821 52.037 -0.002 0.000 0.628 62 A CB -0.681 18.295 19.000 -0.040 0.000 0.814 62 A HN 0.338 nan 8.150 nan 0.000 0.444 63 H N -0.544 118.530 119.070 0.007 0.000 2.428 63 H HA 0.071 4.626 4.556 -0.001 0.000 0.296 63 H C 2.160 177.552 175.328 0.107 0.000 1.062 63 H CA 1.360 57.485 56.048 0.130 0.000 1.350 63 H CB -0.446 29.513 29.762 0.330 0.000 1.403 63 H HN 0.348 nan 8.280 nan 0.000 0.533 64 G N 0.254 109.064 108.800 0.017 0.000 2.402 64 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.216 64 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.216 64 G C 1.688 176.567 174.900 -0.036 0.000 1.162 64 G CA 0.714 45.790 45.100 -0.040 0.000 0.777 64 G HN 0.431 nan 8.290 nan 0.000 0.539 65 K N 0.587 120.981 120.400 -0.009 0.000 2.148 65 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 65 K C 2.331 178.949 176.600 0.030 0.000 1.050 65 K CA 1.396 57.691 56.287 0.014 0.000 0.942 65 K CB -0.157 32.351 32.500 0.014 0.000 0.724 65 K HN 0.307 nan 8.250 nan 0.000 0.446 66 K N 0.785 121.186 120.400 0.002 0.000 2.031 66 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 66 K C 2.064 178.676 176.600 0.020 0.000 1.049 66 K CA 1.301 57.601 56.287 0.022 0.000 0.939 66 K CB -0.001 32.522 32.500 0.038 0.000 0.717 66 K HN 0.164 nan 8.250 nan 0.000 0.438 67 V N -0.348 119.517 119.914 -0.082 0.000 2.427 67 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 67 V C 2.009 178.169 176.094 0.110 0.000 1.051 67 V CA 1.264 63.559 62.300 -0.008 0.000 1.048 67 V CB -0.493 31.283 31.823 -0.079 0.000 0.666 67 V HN 0.151 nan 8.190 nan 0.000 0.456 68 L N 1.683 122.970 121.223 0.106 0.000 2.313 68 L HA 0.311 4.651 4.340 -0.001 0.000 0.214 68 L C 2.487 179.560 176.870 0.339 0.000 1.119 68 L CA 1.679 56.658 54.840 0.231 0.000 0.809 68 L CB -0.977 41.190 42.059 0.180 0.000 0.933 68 L HN 0.432 nan 8.230 nan 0.000 0.449 69 G N -1.476 107.461 108.800 0.229 0.000 2.421 69 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.217 69 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.217 69 G C 1.624 176.668 174.900 0.240 0.000 1.143 69 G CA 0.641 45.874 45.100 0.222 0.000 0.784 69 G HN 0.459 nan 8.290 nan 0.000 0.541 70 A N 0.296 123.268 122.820 0.252 0.000 1.930 70 A HA 0.219 4.539 4.320 -0.001 0.000 0.215 70 A C 2.076 179.904 177.584 0.407 0.000 1.176 70 A CA 1.107 53.317 52.037 0.288 0.000 0.632 70 A CB -0.454 18.733 19.000 0.312 0.000 0.819 70 A HN 0.341 nan 8.150 nan 0.000 0.445 71 F N 0.746 120.843 119.950 0.244 0.000 2.102 71 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 71 F C 2.650 178.526 175.800 0.126 0.000 1.105 71 F CA 1.824 59.942 58.000 0.198 0.000 1.239 71 F CB -0.328 38.710 39.000 0.064 0.000 0.991 71 F HN 0.217 nan 8.300 nan 0.000 0.474 72 S N -0.320 115.609 115.700 0.382 0.000 2.383 72 S HA -0.262 4.207 4.470 -0.001 0.000 0.229 72 S C 1.811 176.488 174.600 0.128 0.000 1.030 72 S CA 1.775 60.176 58.200 0.336 0.000 1.002 72 S CB -0.646 62.900 63.200 0.576 0.000 0.829 72 S HN 0.631 nan 8.310 nan 0.000 0.467 73 D N 0.130 120.594 120.400 0.107 0.000 2.144 73 D HA -0.001 4.639 4.640 -0.001 0.000 0.200 73 D C 1.997 178.249 176.300 -0.080 0.000 0.978 73 D CA 1.394 55.409 54.000 0.024 0.000 0.833 73 D CB -0.783 40.006 40.800 -0.018 0.000 0.961 73 D HN 0.418 nan 8.370 nan 0.000 0.470 74 G N 0.332 109.024 108.800 -0.180 0.000 2.408 74 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.217 74 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.217 74 G C 1.742 176.511 174.900 -0.218 0.000 1.150 74 G CA 0.409 45.329 45.100 -0.301 0.000 0.776 74 G HN 0.349 nan 8.290 nan 0.000 0.542 75 L N 0.625 121.666 121.223 -0.303 0.000 2.191 75 L HA -0.053 4.287 4.340 -0.001 0.000 0.212 75 L C 3.213 179.977 176.870 -0.176 0.000 1.103 75 L CA 0.839 55.478 54.840 -0.334 0.000 0.769 75 L CB -0.331 41.423 42.059 -0.509 0.000 0.908 75 L HN 0.327 nan 8.230 nan 0.000 0.438 76 A N -1.278 121.494 122.820 -0.082 0.000 2.168 76 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 76 A C 0.371 177.768 177.584 -0.312 0.000 1.152 76 A CA 0.889 52.864 52.037 -0.104 0.000 0.716 76 A CB -0.510 18.505 19.000 0.024 0.000 0.794 76 A HN 0.519 nan 8.150 nan 0.000 0.465 77 H N -1.296 117.690 119.070 -0.141 0.000 2.511 77 H HA 0.290 4.845 4.556 -0.001 0.000 0.228 77 H C 0.426 175.667 175.328 -0.145 0.000 1.424 77 H CA -0.699 55.269 56.048 -0.133 0.000 1.321 77 H CB 0.438 30.114 29.762 -0.144 0.000 1.720 77 H HN 0.094 nan 8.280 nan 0.000 0.512 78 L N 0.415 121.589 121.223 -0.083 0.000 2.261 78 L HA -0.136 4.203 4.340 -0.001 0.000 0.216 78 L C 1.343 178.174 176.870 -0.065 0.000 1.114 78 L CA 1.577 56.358 54.840 -0.098 0.000 0.777 78 L CB -0.197 41.787 42.059 -0.124 0.000 0.910 78 L HN 0.587 nan 8.230 nan 0.000 0.440 79 D N -1.394 118.979 120.400 -0.046 0.000 2.340 79 D HA -0.041 4.599 4.640 -0.001 0.000 0.220 79 D C 0.658 176.940 176.300 -0.029 0.000 1.039 79 D CA 0.307 54.286 54.000 -0.034 0.000 0.866 79 D CB 0.250 41.031 40.800 -0.031 0.000 0.913 79 D HN 0.271 nan 8.370 nan 0.000 0.523 80 N N 0.330 119.013 118.700 -0.028 0.000 2.588 80 N HA 0.120 4.860 4.740 -0.001 0.000 0.298 80 N C 1.195 176.654 175.510 -0.086 0.000 1.718 80 N CA -0.050 52.970 53.050 -0.051 0.000 0.888 80 N CB 0.206 38.666 38.487 -0.045 0.000 1.389 80 N HN -0.089 nan 8.380 nan 0.000 0.491 81 L N -0.029 121.157 121.223 -0.063 0.000 2.012 81 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 81 L C 2.068 178.945 176.870 0.011 0.000 1.073 81 L CA 1.042 55.868 54.840 -0.022 0.000 0.748 81 L CB -0.291 41.784 42.059 0.026 0.000 0.891 81 L HN 0.271 nan 8.230 nan 0.000 0.431 82 K N 0.192 120.576 120.400 -0.027 0.000 2.032 82 K HA -0.141 4.179 4.320 -0.001 0.000 0.209 82 K C 2.082 178.680 176.600 -0.003 0.000 1.048 82 K CA 1.665 57.934 56.287 -0.030 0.000 0.927 82 K CB -1.031 31.381 32.500 -0.146 0.000 0.712 82 K HN 0.418 nan 8.250 nan 0.000 0.441 83 G N 0.680 109.450 108.800 -0.051 0.000 2.402 83 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.216 83 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.216 83 G C 1.602 176.434 174.900 -0.114 0.000 1.162 83 G CA 1.305 46.369 45.100 -0.061 0.000 0.777 83 G HN 0.261 nan 8.290 nan 0.000 0.539 84 T N 0.941 115.363 114.554 -0.220 0.000 2.720 84 T HA -0.077 4.273 4.350 -0.001 0.000 0.268 84 T C 1.558 175.998 174.700 -0.432 0.000 1.037 84 T CA 0.923 62.777 62.100 -0.409 0.000 1.144 84 T CB -0.261 68.223 68.868 -0.640 0.000 0.864 84 T HN 0.212 nan 8.240 nan 0.000 0.444 85 F N 0.646 120.557 119.950 -0.065 0.000 2.660 85 F HA 0.537 5.064 4.527 -0.000 0.000 0.302 85 F C 1.931 177.725 175.800 -0.010 0.000 1.103 85 F CA -1.039 56.929 58.000 -0.054 0.000 1.340 85 F CB -0.676 38.264 39.000 -0.100 0.000 1.048 85 F HN 0.086 nan 8.300 nan 0.000 0.551 86 A N -0.237 122.659 122.820 0.127 0.000 1.902 86 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 86 A C 2.333 179.980 177.584 0.106 0.000 1.181 86 A CA 2.424 54.535 52.037 0.124 0.000 0.623 86 A CB -1.009 18.041 19.000 0.083 0.000 0.818 86 A HN 0.294 nan 8.150 nan 0.000 0.443 87 T N 0.145 114.748 114.554 0.082 0.000 2.777 87 T HA -0.006 4.344 4.350 -0.001 0.000 0.266 87 T C 1.780 176.549 174.700 0.116 0.000 1.040 87 T CA 1.225 63.368 62.100 0.073 0.000 1.141 87 T CB -0.296 68.599 68.868 0.045 0.000 0.868 87 T HN 0.337 nan 8.240 nan 0.000 0.444 88 L N 0.886 122.214 121.223 0.175 0.000 2.201 88 L HA -0.067 4.273 4.340 -0.001 0.000 0.212 88 L C 2.808 179.866 176.870 0.313 0.000 1.105 88 L CA 0.816 55.817 54.840 0.268 0.000 0.775 88 L CB -0.430 41.812 42.059 0.305 0.000 0.913 88 L HN 0.301 nan 8.230 nan 0.000 0.440 89 S N -0.120 115.699 115.700 0.198 0.000 2.368 89 S HA -0.202 4.267 4.470 -0.001 0.000 0.224 89 S C 1.786 176.465 174.600 0.132 0.000 1.029 89 S CA 1.413 59.737 58.200 0.207 0.000 0.988 89 S CB -0.015 63.312 63.200 0.210 0.000 0.838 89 S HN 0.446 nan 8.310 nan 0.000 0.462 90 E N 0.299 120.545 120.200 0.077 0.000 2.072 90 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 90 E C 2.086 178.665 176.600 -0.035 0.000 0.985 90 E CA 1.209 57.607 56.400 -0.003 0.000 0.801 90 E CB -0.283 29.423 29.700 0.009 0.000 0.750 90 E HN 0.420 nan 8.360 nan 0.000 0.452 91 L N 0.706 121.947 121.223 0.029 0.000 1.989 91 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 91 L C 1.975 178.790 176.870 -0.092 0.000 1.071 91 L CA 2.020 56.843 54.840 -0.028 0.000 0.749 91 L CB -0.360 41.698 42.059 -0.002 0.000 0.890 91 L HN 0.123 nan 8.230 nan 0.000 0.431 92 H N -2.261 116.796 119.070 -0.020 0.000 2.489 92 H HA -0.150 4.405 4.556 -0.001 0.000 0.293 92 H C 2.226 177.476 175.328 -0.129 0.000 1.066 92 H CA 1.439 57.512 56.048 0.041 0.000 1.305 92 H CB -0.393 29.586 29.762 0.361 0.000 1.386 92 H HN 0.562 nan 8.280 nan 0.000 0.551 93 C N -0.000 119.095 119.300 -0.342 0.000 2.668 93 C HA -0.037 4.423 4.460 -0.001 0.000 0.283 93 C C 2.233 176.965 174.990 -0.429 0.000 1.317 93 C CA 0.583 59.190 59.018 -0.685 0.000 1.696 93 C CB -0.293 26.713 27.740 -1.224 0.000 2.138 93 C HN 0.493 nan 8.230 nan 0.000 0.520 94 D N 0.854 121.061 120.400 -0.321 0.000 2.123 94 D HA -0.062 4.578 4.640 -0.001 0.000 0.200 94 D C 2.200 178.253 176.300 -0.411 0.000 0.976 94 D CA 1.199 55.052 54.000 -0.245 0.000 0.831 94 D CB -0.257 40.504 40.800 -0.066 0.000 0.974 94 D HN 0.552 nan 8.370 nan 0.000 0.469 95 K N 0.202 120.375 120.400 -0.378 0.000 2.190 95 K HA 0.183 4.503 4.320 -0.001 0.000 0.202 95 K C 2.374 178.720 176.600 -0.422 0.000 1.045 95 K CA 0.202 56.300 56.287 -0.315 0.000 0.976 95 K CB -0.372 32.034 32.500 -0.156 0.000 0.849 95 K HN 0.182 nan 8.250 nan 0.000 0.468 96 L N 0.569 121.566 121.223 -0.376 0.000 2.270 96 L HA 0.081 4.421 4.340 -0.001 0.000 0.210 96 L C -0.051 176.767 176.870 -0.087 0.000 1.104 96 L CA 0.246 54.954 54.840 -0.221 0.000 0.804 96 L CB -0.685 41.227 42.059 -0.244 0.000 0.937 96 L HN 0.338 nan 8.230 nan 0.000 0.450 97 H N -1.049 118.037 119.070 0.028 0.000 2.770 97 H HA -0.106 4.450 4.556 -0.001 0.000 0.309 97 H C -0.247 175.190 175.328 0.182 0.000 1.206 97 H CA 0.158 56.260 56.048 0.090 0.000 1.147 97 H CB -2.163 27.647 29.762 0.081 0.000 1.422 97 H HN 0.103 nan 8.280 nan 0.000 0.420 98 V N 1.442 121.455 119.914 0.166 0.000 2.406 98 V HA 0.039 4.159 4.120 -0.001 0.000 0.272 98 V C 1.027 177.159 176.094 0.064 0.000 1.043 98 V CA -0.482 61.793 62.300 -0.042 0.000 0.915 98 V CB 1.796 33.420 31.823 -0.331 0.000 0.988 98 V HN 0.253 nan 8.190 nan 0.000 0.466 99 D N 7.137 127.574 120.400 0.062 0.000 2.434 99 D HA 0.100 4.739 4.640 -0.001 0.000 0.252 99 D C -1.518 174.550 176.300 -0.387 0.000 1.185 99 D CA -1.705 52.271 54.000 -0.040 0.000 0.886 99 D CB 1.784 42.618 40.800 0.056 0.000 1.148 99 D HN 0.227 nan 8.370 nan 0.000 0.483 100 P HA -0.159 nan 4.420 nan 0.000 0.218 100 P C 0.961 178.022 177.300 -0.398 0.000 1.146 100 P CA 0.883 63.635 63.100 -0.580 0.000 0.813 100 P CB 0.286 31.754 31.700 -0.386 0.000 0.778 101 E N 0.212 120.264 120.200 -0.246 0.000 2.171 101 E HA -0.218 4.132 4.350 -0.001 0.000 0.197 101 E C 1.453 177.967 176.600 -0.145 0.000 0.997 101 E CA 1.617 57.941 56.400 -0.127 0.000 0.810 101 E CB -1.099 28.569 29.700 -0.054 0.000 0.738 101 E HN 0.289 nan 8.360 nan 0.000 0.467 102 N N -1.114 117.430 118.700 -0.260 0.000 2.289 102 N HA -0.110 4.630 4.740 -0.001 0.000 0.184 102 N C 1.065 176.476 175.510 -0.165 0.000 1.016 102 N CA 1.039 53.961 53.050 -0.213 0.000 0.872 102 N CB -0.164 38.167 38.487 -0.261 0.000 0.973 102 N HN 0.148 nan 8.380 nan 0.000 0.433 103 F N 0.970 120.882 119.950 -0.064 0.000 2.186 103 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 103 F C 2.135 177.899 175.800 -0.061 0.000 1.090 103 F CA 0.762 58.711 58.000 -0.085 0.000 1.307 103 F CB -0.430 38.489 39.000 -0.135 0.000 1.019 103 F HN -0.036 nan 8.300 nan 0.000 0.489 104 R N 0.007 120.562 120.500 0.092 0.000 2.090 104 R HA -0.035 4.304 4.340 -0.001 0.000 0.228 104 R C 2.187 178.488 176.300 0.000 0.000 1.110 104 R CA 0.949 57.074 56.100 0.041 0.000 0.973 104 R CB -0.575 29.732 30.300 0.011 0.000 0.869 104 R HN 0.295 nan 8.270 nan 0.000 0.440 105 L N 0.416 121.604 121.223 -0.058 0.000 2.056 105 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 105 L C 2.351 179.220 176.870 -0.003 0.000 1.078 105 L CA 0.716 55.473 54.840 -0.138 0.000 0.749 105 L CB -0.405 41.468 42.059 -0.311 0.000 0.901 105 L HN 0.173 nan 8.230 nan 0.000 0.433 106 L N 0.186 121.426 121.223 0.028 0.000 2.141 106 L HA -0.042 4.298 4.340 -0.001 0.000 0.209 106 L C 2.295 179.180 176.870 0.024 0.000 1.094 106 L CA 1.893 56.760 54.840 0.044 0.000 0.763 106 L CB -0.934 41.160 42.059 0.058 0.000 0.908 106 L HN 0.122 nan 8.230 nan 0.000 0.437 107 G N -0.567 108.258 108.800 0.042 0.000 2.421 107 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.216 107 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.216 107 G C 1.416 176.358 174.900 0.071 0.000 1.171 107 G CA 0.825 45.958 45.100 0.055 0.000 0.775 107 G HN 0.459 nan 8.290 nan 0.000 0.543 108 N N 0.271 119.016 118.700 0.075 0.000 2.270 108 N HA -0.063 4.677 4.740 -0.001 0.000 0.181 108 N C 2.272 177.836 175.510 0.089 0.000 1.016 108 N CA 0.796 53.903 53.050 0.094 0.000 0.870 108 N CB -0.230 38.314 38.487 0.096 0.000 0.979 108 N HN 0.205 nan 8.380 nan 0.000 0.431 109 V N 1.303 121.269 119.914 0.086 0.000 2.453 109 V HA -0.133 3.987 4.120 -0.001 0.000 0.247 109 V C 2.307 178.402 176.094 0.001 0.000 1.048 109 V CA 0.804 63.138 62.300 0.056 0.000 1.049 109 V CB -0.439 31.424 31.823 0.067 0.000 0.672 109 V HN 0.177 nan 8.190 nan 0.000 0.457 110 L N 0.178 121.395 121.223 -0.011 0.000 2.017 110 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 110 L C 2.370 179.207 176.870 -0.055 0.000 1.073 110 L CA 1.906 56.716 54.840 -0.050 0.000 0.745 110 L CB -0.612 41.386 42.059 -0.101 0.000 0.894 110 L HN 0.128 nan 8.230 nan 0.000 0.432 111 V N -1.089 118.831 119.914 0.009 0.000 2.392 111 V HA -0.357 3.763 4.120 -0.001 0.000 0.249 111 V C 2.642 178.668 176.094 -0.113 0.000 1.059 111 V CA 1.858 64.171 62.300 0.020 0.000 1.051 111 V CB -0.851 31.099 31.823 0.210 0.000 0.658 111 V HN 0.651 nan 8.190 nan 0.000 0.455 112 C N -0.894 118.381 119.300 -0.042 0.000 2.440 112 C HA -0.073 4.387 4.460 -0.001 0.000 0.278 112 C C 2.727 177.663 174.990 -0.090 0.000 1.295 112 C CA 0.688 59.677 59.018 -0.049 0.000 1.738 112 C CB -0.716 27.013 27.740 -0.019 0.000 1.987 112 C HN 0.446 nan 8.230 nan 0.000 0.492 113 V N 1.048 120.906 119.914 -0.093 0.000 2.358 113 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 113 V C 2.323 178.354 176.094 -0.105 0.000 1.047 113 V CA 1.780 64.042 62.300 -0.063 0.000 1.035 113 V CB -0.603 31.178 31.823 -0.070 0.000 0.658 113 V HN 0.549 nan 8.190 nan 0.000 0.452 114 L N 0.014 121.078 121.223 -0.265 0.000 2.046 114 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 114 L C 2.740 179.308 176.870 -0.503 0.000 1.077 114 L CA 1.502 56.128 54.840 -0.357 0.000 0.747 114 L CB -0.823 40.839 42.059 -0.661 0.000 0.896 114 L HN 0.360 nan 8.230 nan 0.000 0.432 115 A N -0.923 121.441 122.820 -0.761 0.000 1.877 115 A HA -0.281 4.039 4.320 -0.001 0.000 0.216 115 A C 2.277 179.850 177.584 -0.017 0.000 1.186 115 A CA 1.700 53.525 52.037 -0.353 0.000 0.620 115 A CB -1.002 17.945 19.000 -0.089 0.000 0.822 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 H N -1.966 117.039 119.070 -0.108 0.000 2.353 116 H HA -0.223 4.333 4.556 -0.000 0.000 0.300 116 H C 2.149 177.421 175.328 -0.094 0.000 1.090 116 H CA 2.150 58.156 56.048 -0.070 0.000 1.327 116 H CB -0.085 29.635 29.762 -0.070 0.000 1.383 116 H HN 0.746 nan 8.280 nan 0.000 0.508 117 H N -0.659 118.267 119.070 -0.241 0.000 2.326 117 H HA -0.108 4.447 4.556 -0.001 0.000 0.301 117 H C 1.616 176.640 175.328 -0.506 0.000 1.081 117 H CA 2.197 57.981 56.048 -0.441 0.000 1.334 117 H CB -0.164 29.288 29.762 -0.517 0.000 1.385 117 H HN 0.220 nan 8.280 nan 0.000 0.504 118 F N -0.112 119.821 119.950 -0.028 0.000 2.698 118 F HA 0.200 4.726 4.527 -0.001 0.000 0.295 118 F C 2.004 177.808 175.800 0.006 0.000 1.124 118 F CA 0.668 58.673 58.000 0.009 0.000 1.426 118 F CB -0.124 38.956 39.000 0.132 0.000 1.120 118 F HN 0.486 nan 8.300 nan 0.000 0.583 119 G N 1.686 110.560 108.800 0.123 0.000 2.583 119 G HA2 -0.448 3.511 3.960 -0.001 0.000 0.292 119 G HA3 -0.448 3.511 3.960 -0.001 0.000 0.292 119 G C 1.308 176.313 174.900 0.175 0.000 1.203 119 G CA 0.595 45.755 45.100 0.099 0.000 0.987 119 G HN 0.442 nan 8.290 nan 0.000 0.554 120 K N 0.960 121.435 120.400 0.124 0.000 2.360 120 K HA -0.011 4.309 4.320 -0.001 0.000 0.201 120 K C 1.916 178.601 176.600 0.141 0.000 1.046 120 K CA 2.073 58.432 56.287 0.120 0.000 0.940 120 K CB -0.138 32.407 32.500 0.076 0.000 0.748 120 K HN 0.660 nan 8.250 nan 0.000 0.465 121 E N 0.257 120.569 120.200 0.187 0.000 2.204 121 E HA -0.100 4.249 4.350 -0.001 0.000 0.194 121 E C -0.113 176.601 176.600 0.191 0.000 0.989 121 E CA 0.370 56.875 56.400 0.175 0.000 0.824 121 E CB -0.027 29.804 29.700 0.220 0.000 0.756 121 E HN 0.260 nan 8.360 nan 0.000 0.477 122 F N 2.908 122.915 119.950 0.095 0.000 2.626 122 F HA 0.032 4.558 4.527 -0.001 0.000 0.353 122 F C 0.541 176.381 175.800 0.067 0.000 1.230 122 F CA -0.387 57.655 58.000 0.071 0.000 1.298 122 F CB -0.431 38.639 39.000 0.117 0.000 1.670 122 F HN -0.220 nan 8.300 nan 0.000 0.633 123 T N 1.698 116.207 114.554 -0.074 0.000 2.813 123 T HA 0.200 4.549 4.350 -0.001 0.000 0.297 123 T C -1.593 173.010 174.700 -0.162 0.000 1.036 123 T CA -1.439 60.618 62.100 -0.071 0.000 1.044 123 T CB 1.107 69.949 68.868 -0.044 0.000 0.993 123 T HN 0.160 nan 8.240 nan 0.000 0.535 124 P HA -0.010 nan 4.420 nan 0.000 0.216 124 P C -1.488 175.754 177.300 -0.096 0.000 1.153 124 P CA 1.172 64.228 63.100 -0.073 0.000 0.858 124 P CB -1.055 30.631 31.700 -0.023 0.000 0.789 125 P HA -0.090 nan 4.420 nan 0.000 0.216 125 P C 1.593 178.833 177.300 -0.100 0.000 1.153 125 P CA 1.007 64.066 63.100 -0.069 0.000 0.844 125 P CB -0.390 31.281 31.700 -0.048 0.000 0.787 126 V N 0.024 119.845 119.914 -0.155 0.000 2.343 126 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 126 V C 2.675 178.613 176.094 -0.260 0.000 1.051 126 V CA 1.904 64.098 62.300 -0.177 0.000 1.036 126 V CB -1.187 30.505 31.823 -0.220 0.000 0.654 126 V HN 0.207 nan 8.190 nan 0.000 0.451 127 Q N 0.026 119.512 119.800 -0.524 0.000 2.050 127 Q HA -0.216 4.123 4.340 -0.001 0.000 0.202 127 Q C 2.285 178.263 176.000 -0.036 0.000 0.980 127 Q CA 1.987 57.545 55.803 -0.408 0.000 0.840 127 Q CB -0.288 28.273 28.738 -0.295 0.000 0.898 127 Q HN 0.610 nan 8.270 nan 0.000 0.424 128 A N 0.886 123.676 122.820 -0.049 0.000 1.940 128 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 128 A C 2.272 179.860 177.584 0.006 0.000 1.176 128 A CA 1.899 53.934 52.037 -0.002 0.000 0.631 128 A CB -0.950 18.042 19.000 -0.014 0.000 0.814 128 A HN 0.583 nan 8.150 nan 0.000 0.446 129 A N -1.776 121.033 122.820 -0.019 0.000 1.898 129 A HA -0.047 4.273 4.320 -0.001 0.000 0.216 129 A C 2.083 179.617 177.584 -0.084 0.000 1.181 129 A CA 1.470 53.468 52.037 -0.064 0.000 0.620 129 A CB -0.762 18.172 19.000 -0.109 0.000 0.819 129 A HN 0.561 nan 8.150 nan 0.000 0.442 130 Y N 0.323 120.639 120.300 0.026 0.000 2.274 130 Y HA -0.199 4.350 4.550 -0.001 0.000 0.290 130 Y C 2.792 178.756 175.900 0.107 0.000 1.145 130 Y CA 1.755 59.923 58.100 0.112 0.000 1.203 130 Y CB -0.010 38.605 38.460 0.258 0.000 0.984 130 Y HN 0.322 nan 8.280 nan 0.000 0.533 131 Q N 0.310 120.233 119.800 0.204 0.000 2.167 131 Q HA -0.170 4.170 4.340 -0.001 0.000 0.202 131 Q C 1.996 178.038 176.000 0.070 0.000 0.970 131 Q CA 1.249 57.136 55.803 0.140 0.000 0.855 131 Q CB -0.201 28.599 28.738 0.102 0.000 0.911 131 Q HN 0.511 nan 8.270 nan 0.000 0.438 132 K N -0.019 120.395 120.400 0.024 0.000 2.062 132 K HA -0.043 4.277 4.320 -0.001 0.000 0.205 132 K C 2.229 178.810 176.600 -0.032 0.000 1.051 132 K CA 0.895 57.169 56.287 -0.022 0.000 0.941 132 K CB -0.004 32.470 32.500 -0.043 0.000 0.719 132 K HN -0.006 nan 8.250 nan 0.000 0.440 133 V N 1.190 121.076 119.914 -0.048 0.000 2.261 133 V HA -0.223 3.897 4.120 -0.001 0.000 0.246 133 V C 2.330 178.429 176.094 0.009 0.000 1.047 133 V CA 1.475 63.727 62.300 -0.080 0.000 1.015 133 V CB -0.327 31.385 31.823 -0.185 0.000 0.642 133 V HN 0.081 nan 8.190 nan 0.000 0.446 134 V N 0.070 120.058 119.914 0.122 0.000 2.392 134 V HA -0.287 3.833 4.120 -0.001 0.000 0.249 134 V C 2.620 178.766 176.094 0.086 0.000 1.059 134 V CA 2.184 64.592 62.300 0.180 0.000 1.051 134 V CB -0.781 31.173 31.823 0.218 0.000 0.658 134 V HN 0.580 nan 8.190 nan 0.000 0.455 135 A N -0.286 122.563 122.820 0.047 0.000 1.968 135 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 135 A C 2.347 179.923 177.584 -0.014 0.000 1.169 135 A CA 1.610 53.656 52.037 0.015 0.000 0.638 135 A CB -0.913 18.087 19.000 0.001 0.000 0.812 135 A HN 0.538 nan 8.150 nan 0.000 0.446 136 G N -0.620 108.162 108.800 -0.030 0.000 2.403 136 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.216 136 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.216 136 G C 1.462 176.326 174.900 -0.060 0.000 1.154 136 G CA 1.135 46.205 45.100 -0.050 0.000 0.784 136 G HN 0.282 nan 8.290 nan 0.000 0.538 137 V N 1.442 121.310 119.914 -0.077 0.000 2.427 137 V HA -0.085 4.035 4.120 -0.001 0.000 0.248 137 V C 3.279 179.221 176.094 -0.253 0.000 1.051 137 V CA 1.900 64.094 62.300 -0.177 0.000 1.048 137 V CB -0.595 31.124 31.823 -0.172 0.000 0.666 137 V HN 0.457 nan 8.190 nan 0.000 0.456 138 A N 0.324 123.071 122.820 -0.123 0.000 1.930 138 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 138 A C 2.033 179.580 177.584 -0.062 0.000 1.175 138 A CA 1.973 53.963 52.037 -0.078 0.000 0.627 138 A CB -0.597 18.434 19.000 0.053 0.000 0.815 138 A HN 0.581 nan 8.150 nan 0.000 0.443 139 N N 0.495 119.170 118.700 -0.042 0.000 2.142 139 N HA -0.028 4.712 4.740 -0.001 0.000 0.186 139 N C 1.830 177.345 175.510 0.008 0.000 1.023 139 N CA 1.533 54.578 53.050 -0.008 0.000 0.852 139 N CB -0.553 37.926 38.487 -0.014 0.000 0.998 139 N HN 0.441 nan 8.380 nan 0.000 0.424 140 A N 0.435 123.236 122.820 -0.031 0.000 1.902 140 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 140 A C 2.040 179.645 177.584 0.035 0.000 1.181 140 A CA 0.961 53.014 52.037 0.026 0.000 0.623 140 A CB -0.623 18.435 19.000 0.097 0.000 0.818 140 A HN 0.177 nan 8.150 nan 0.000 0.443 141 L N -0.884 120.225 121.223 -0.190 0.000 2.217 141 L HA 0.065 4.404 4.340 -0.001 0.000 0.211 141 L C 2.500 179.342 176.870 -0.046 0.000 1.107 141 L CA 1.624 56.253 54.840 -0.352 0.000 0.783 141 L CB -0.579 40.836 42.059 -1.073 0.000 0.919 141 L HN 0.377 nan 8.230 nan 0.000 0.442 142 A N -2.897 119.938 122.820 0.025 0.000 2.267 142 A HA -0.071 4.249 4.320 -0.001 0.000 0.213 142 A C 2.106 179.813 177.584 0.206 0.000 1.192 142 A CA 0.125 52.177 52.037 0.026 0.000 0.851 142 A CB -0.843 18.107 19.000 -0.084 0.000 0.881 142 A HN 0.521 nan 8.150 nan 0.000 0.494 143 H N 0.000 119.148 119.070 0.130 0.000 2.421 143 H HA -0.036 4.520 4.556 -0.001 0.000 0.298 143 H C 0.898 176.339 175.328 0.188 0.000 1.087 143 H CA 1.519 57.645 56.048 0.130 0.000 1.330 143 H CB 0.269 30.079 29.762 0.080 0.000 1.388 143 H HN 0.275 nan 8.280 nan 0.000 0.526 144 K N 0.394 120.885 120.400 0.152 0.000 2.437 144 K HA 0.063 4.383 4.320 -0.001 0.000 0.198 144 K C -0.943 175.779 176.600 0.204 0.000 1.024 144 K CA -0.238 56.093 56.287 0.072 0.000 1.148 144 K CB -0.202 32.347 32.500 0.083 0.000 0.860 144 K HN 0.162 nan 8.250 nan 0.000 0.515 145 Y N 0.914 121.265 120.300 0.085 0.000 2.359 145 Y HA 0.179 4.729 4.550 -0.001 0.000 0.330 145 Y C 0.816 176.802 175.900 0.145 0.000 1.143 145 Y CA -0.292 57.882 58.100 0.124 0.000 1.318 145 Y CB 0.408 38.914 38.460 0.076 0.000 1.234 145 Y HN 0.264 nan 8.280 nan 0.000 0.522 146 H N 0.000 119.128 119.070 0.096 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.081 56.048 0.055 0.000 1.023 146 H CB 0.000 29.767 29.762 0.009 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496