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 1g1r_1_B DATA FIRST_RESID 1 DATA SEQUENCE WTYHYSTKAY SWNISRKYcQ NRYTDLVAIQ NKNEIDYLNK VLPYYSSYYW DATA SEQUENCE IGIRKNNKTW TWVGTKKALT NEAENWADNE PNNKRNNEDc VEIYIKSPSA DATA SEQUENCE PGKWNDEHcL KKKHALcYTA ScQDMScSKQ GEcLETIGNY TcScYPGFYG DATA SEQUENCE PEcEYVRDDD 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.326 176.519 -0.322 0.000 1.175 1 W CA 0.000 57.294 57.345 -0.085 0.000 1.226 1 W CB 0.000 29.527 29.460 0.112 0.000 1.126 2 T N 0.981 115.556 114.554 0.034 0.000 2.823 2 T HA 0.603 4.953 4.350 0.000 0.000 0.279 2 T C -1.176 173.238 174.700 -0.477 0.000 0.998 2 T CA -0.486 61.473 62.100 -0.236 0.000 0.994 2 T CB 1.313 70.161 68.868 -0.033 0.000 0.960 2 T HN 0.277 nan 8.240 nan 0.000 0.448 3 Y N 1.999 122.128 120.300 -0.285 0.000 2.310 3 Y HA 0.470 5.021 4.550 0.000 0.000 0.326 3 Y C 1.086 176.509 175.900 -0.794 0.000 1.151 3 Y CA -0.627 57.269 58.100 -0.340 0.000 1.195 3 Y CB 0.793 39.237 38.460 -0.025 0.000 1.210 3 Y HN 0.622 nan 8.280 nan 0.000 0.483 4 H N 2.058 121.161 119.070 0.055 0.000 3.012 4 H HA 0.350 4.906 4.556 0.000 0.000 0.367 4 H C -1.427 173.969 175.328 0.114 0.000 1.211 4 H CA -0.983 54.989 56.048 -0.126 0.000 1.139 4 H CB 2.234 31.563 29.762 -0.721 0.000 1.838 4 H HN 0.748 nan 8.280 nan 0.000 0.550 5 Y N -0.918 119.554 120.300 0.287 0.000 2.609 5 Y HA 0.579 5.129 4.550 0.000 0.000 0.342 5 Y C -0.548 175.460 175.900 0.179 0.000 1.058 5 Y CA -1.237 57.031 58.100 0.280 0.000 1.055 5 Y CB 1.339 40.070 38.460 0.451 0.000 1.292 5 Y HN 0.471 nan 8.280 nan 0.000 0.476 6 S N -0.435 115.366 115.700 0.169 0.000 2.410 6 S HA 0.199 4.670 4.470 0.000 0.000 0.304 6 S C 0.650 175.241 174.600 -0.015 0.000 1.095 6 S CA -0.039 58.046 58.200 -0.191 0.000 1.089 6 S CB 0.797 63.450 63.200 -0.912 0.000 0.968 6 S HN 0.922 nan 8.310 nan 0.000 0.480 7 T N 1.268 115.890 114.554 0.114 0.000 2.653 7 T HA -0.147 4.203 4.350 0.000 0.000 0.268 7 T C 0.737 175.281 174.700 -0.261 0.000 1.035 7 T CA 1.080 63.231 62.100 0.085 0.000 1.154 7 T CB -0.492 68.463 68.868 0.146 0.000 0.862 7 T HN 0.500 nan 8.240 nan 0.000 0.441 8 K N 1.692 121.858 120.400 -0.389 0.000 2.106 8 K HA 0.766 5.086 4.320 0.000 0.000 0.246 8 K C -0.407 175.510 176.600 -1.138 0.000 0.987 8 K CA -0.615 55.304 56.287 -0.614 0.000 0.904 8 K CB 1.408 33.671 32.500 -0.394 0.000 1.071 8 K HN 0.367 nan 8.250 nan 0.000 0.453 9 A N 1.741 123.874 122.820 -1.144 0.000 2.318 9 A HA 0.670 4.990 4.320 0.000 0.000 0.324 9 A C -1.297 175.891 177.584 -0.661 0.000 1.170 9 A CA -0.542 50.816 52.037 -1.131 0.000 0.810 9 A CB 0.330 18.665 19.000 -1.109 0.000 1.198 9 A HN 0.557 nan 8.150 nan 0.000 0.484 10 Y N 0.441 120.628 120.300 -0.189 0.000 2.693 10 Y HA 0.601 5.152 4.550 0.000 0.000 0.331 10 Y C 1.371 177.329 175.900 0.096 0.000 1.092 10 Y CA -0.505 57.567 58.100 -0.047 0.000 1.131 10 Y CB 0.470 38.910 38.460 -0.032 0.000 1.318 10 Y HN 0.839 nan 8.280 nan 0.000 0.510 11 S N -0.461 115.419 115.700 0.301 0.000 2.873 11 S HA -0.187 4.283 4.470 0.000 0.000 0.248 11 S C 0.649 175.451 174.600 0.336 0.000 1.454 11 S CA 0.810 59.198 58.200 0.313 0.000 1.067 11 S CB -0.175 63.123 63.200 0.162 0.000 0.785 11 S HN 0.919 nan 8.310 nan 0.000 0.472 12 W N 0.478 121.689 121.300 -0.149 0.000 2.842 12 W HA 0.383 5.043 4.660 0.001 0.000 0.267 12 W C 1.882 178.236 176.519 -0.275 0.000 1.219 12 W CA 0.121 57.119 57.345 -0.578 0.000 1.458 12 W CB 0.052 28.840 29.460 -1.120 0.000 1.006 12 W HN 0.524 nan 8.180 nan 0.000 0.603 13 N N 0.727 119.458 118.700 0.051 0.000 2.376 13 N HA -0.097 4.644 4.740 0.000 0.000 0.177 13 N C 1.510 176.955 175.510 -0.109 0.000 1.024 13 N CA 1.215 54.250 53.050 -0.024 0.000 0.893 13 N CB -0.022 38.518 38.487 0.088 0.000 0.980 13 N HN 0.131 nan 8.380 nan 0.000 0.439 14 I N 1.329 121.870 120.570 -0.047 0.000 2.193 14 I HA -0.097 4.073 4.170 0.000 0.000 0.240 14 I C 2.067 178.190 176.117 0.011 0.000 1.084 14 I CA 0.921 62.197 61.300 -0.041 0.000 1.365 14 I CB -1.226 36.748 38.000 -0.043 0.000 1.064 14 I HN -0.034 nan 8.210 nan 0.000 0.410 15 S N 0.286 116.015 115.700 0.047 0.000 2.440 15 S HA -0.223 4.247 4.470 0.000 0.000 0.240 15 S C 2.066 176.619 174.600 -0.077 0.000 1.014 15 S CA 1.266 59.500 58.200 0.057 0.000 0.980 15 S CB -0.360 62.880 63.200 0.067 0.000 0.775 15 S HN 0.372 nan 8.310 nan 0.000 0.499 16 R N 1.049 121.358 120.500 -0.317 0.000 2.127 16 R HA 0.103 4.444 4.340 0.000 0.000 0.217 16 R C 2.281 178.506 176.300 -0.124 0.000 1.074 16 R CA 0.916 56.811 56.100 -0.342 0.000 0.991 16 R CB -0.065 29.852 30.300 -0.639 0.000 0.895 16 R HN 0.235 nan 8.270 nan 0.000 0.450 17 K N -0.344 120.003 120.400 -0.088 0.000 2.001 17 K HA -0.221 4.099 4.320 0.000 0.000 0.208 17 K C 1.911 178.510 176.600 -0.002 0.000 1.048 17 K CA 1.612 57.865 56.287 -0.057 0.000 0.932 17 K CB -0.381 32.078 32.500 -0.067 0.000 0.715 17 K HN 0.112 nan 8.250 nan 0.000 0.437 18 Y N 1.411 121.675 120.300 -0.060 0.000 2.062 18 Y HA -0.430 4.120 4.550 0.000 0.000 0.276 18 Y C 2.299 178.209 175.900 0.016 0.000 1.189 18 Y CA 2.011 60.115 58.100 0.007 0.000 1.130 18 Y CB -0.724 37.818 38.460 0.137 0.000 0.959 18 Y HN 0.204 nan 8.280 nan 0.000 0.499 19 c N 0.043 118.857 118.600 0.358 0.000 2.446 19 c HA -0.193 4.377 4.570 0.000 0.000 0.277 19 c C 2.624 176.764 174.090 0.085 0.000 1.275 19 c CA 1.413 57.941 56.329 0.331 0.000 1.727 19 c CB -1.196 41.475 42.510 0.269 0.000 2.010 19 c HN 0.649 nan 8.230 nan 0.000 0.486 20 Q N 0.651 120.444 119.800 -0.012 0.000 2.079 20 Q HA -0.134 4.206 4.340 0.000 0.000 0.200 20 Q C 1.879 177.786 176.000 -0.156 0.000 0.974 20 Q CA 1.361 57.117 55.803 -0.077 0.000 0.840 20 Q CB -0.320 28.378 28.738 -0.066 0.000 0.898 20 Q HN 0.734 nan 8.270 nan 0.000 0.430 21 N N 0.145 118.732 118.700 -0.188 0.000 2.149 21 N HA -0.166 4.575 4.740 0.000 0.000 0.188 21 N C 1.645 176.931 175.510 -0.373 0.000 1.019 21 N CA 0.922 53.823 53.050 -0.249 0.000 0.857 21 N CB 0.043 38.378 38.487 -0.253 0.000 0.997 21 N HN 0.172 nan 8.380 nan 0.000 0.426 22 R N -1.266 118.889 120.500 -0.575 0.000 2.167 22 R HA 0.118 4.459 4.340 0.000 0.000 0.201 22 R C 0.346 175.965 176.300 -1.134 0.000 1.024 22 R CA 0.586 56.085 56.100 -1.002 0.000 1.053 22 R CB 0.300 29.635 30.300 -1.609 0.000 0.987 22 R HN 0.194 nan 8.270 nan 0.000 0.493 23 Y N -1.661 118.517 120.300 -0.203 0.000 3.334 23 Y HA 0.327 4.877 4.550 0.000 0.000 0.288 23 Y C 1.732 177.504 175.900 -0.214 0.000 1.847 23 Y CA -0.637 57.336 58.100 -0.212 0.000 0.836 23 Y CB 0.006 38.340 38.460 -0.209 0.000 1.351 23 Y HN -0.372 nan 8.280 nan 0.000 0.673 24 T N -0.756 113.726 114.554 -0.120 0.000 3.042 24 T HA 0.200 4.550 4.350 0.000 0.000 0.245 24 T C -0.343 174.222 174.700 -0.226 0.000 1.029 24 T CA 0.908 62.837 62.100 -0.285 0.000 1.120 24 T CB 0.131 68.655 68.868 -0.573 0.000 0.917 24 T HN 0.450 nan 8.240 nan 0.000 0.467 25 D N -1.469 118.812 120.400 -0.198 0.000 2.930 25 D HA 0.167 4.807 4.640 0.000 0.000 0.337 25 D C -1.349 175.054 176.300 0.171 0.000 1.392 25 D CA -0.570 53.446 54.000 0.026 0.000 0.760 25 D CB 0.453 41.333 40.800 0.133 0.000 1.343 25 D HN -0.012 nan 8.370 nan 0.000 0.460 26 L N 1.353 122.680 121.223 0.174 0.000 2.472 26 L HA 0.224 4.564 4.340 0.000 0.000 0.260 26 L C 1.171 178.227 176.870 0.310 0.000 1.209 26 L CA -0.481 54.475 54.840 0.193 0.000 0.817 26 L CB 0.601 42.705 42.059 0.074 0.000 1.106 26 L HN 0.289 nan 8.230 nan 0.000 0.479 27 V N -0.228 119.825 119.914 0.230 0.000 4.052 27 V HA 0.390 4.511 4.120 0.000 0.000 0.299 27 V C 0.256 176.264 176.094 -0.143 0.000 1.079 27 V CA -0.313 62.001 62.300 0.024 0.000 1.167 27 V CB -0.205 31.610 31.823 -0.013 0.000 1.153 27 V HN 0.928 nan 8.190 nan 0.000 0.479 28 A N 0.826 123.293 122.820 -0.589 0.000 2.547 28 A HA 0.756 5.077 4.320 0.000 0.000 0.298 28 A C -1.072 175.831 177.584 -1.135 0.000 1.062 28 A CA -0.624 50.897 52.037 -0.860 0.000 0.748 28 A CB 1.015 19.471 19.000 -0.907 0.000 1.288 28 A HN 0.802 nan 8.150 nan 0.000 0.396 29 I N 1.756 121.246 120.570 -1.800 0.000 2.562 29 I HA 0.380 4.551 4.170 0.000 0.000 0.301 29 I C 0.796 176.586 176.117 -0.544 0.000 1.003 29 I CA -0.542 60.318 61.300 -0.733 0.000 1.127 29 I CB 2.215 40.088 38.000 -0.211 0.000 1.304 29 I HN 0.907 nan 8.210 nan 0.000 0.446 30 Q N 2.949 122.698 119.800 -0.084 0.000 2.481 30 Q HA 0.123 4.463 4.340 0.000 0.000 0.219 30 Q C -0.160 175.862 176.000 0.037 0.000 0.920 30 Q CA 0.426 56.217 55.803 -0.020 0.000 0.915 30 Q CB 0.554 29.304 28.738 0.020 0.000 1.057 30 Q HN 0.833 nan 8.270 nan 0.000 0.581 31 N N -1.300 117.430 118.700 0.049 0.000 3.343 31 N HA 0.199 4.940 4.740 0.000 0.000 0.330 31 N C 0.206 175.743 175.510 0.045 0.000 1.560 31 N CA -0.650 52.427 53.050 0.045 0.000 0.752 31 N CB 0.601 39.102 38.487 0.024 0.000 1.863 31 N HN -0.367 nan 8.380 nan 0.000 0.636 32 K N -0.111 120.302 120.400 0.021 0.000 2.044 32 K HA 0.097 4.417 4.320 0.000 0.000 0.204 32 K C 1.134 177.751 176.600 0.028 0.000 1.049 32 K CA 0.852 57.142 56.287 0.006 0.000 0.945 32 K CB -0.878 31.614 32.500 -0.013 0.000 0.724 32 K HN 0.470 nan 8.250 nan 0.000 0.440 33 N N 1.776 120.499 118.700 0.039 0.000 2.049 33 N HA -0.226 4.514 4.740 0.000 0.000 0.198 33 N C 1.714 177.293 175.510 0.115 0.000 1.030 33 N CA 1.600 54.689 53.050 0.065 0.000 0.870 33 N CB -0.304 38.215 38.487 0.053 0.000 1.045 33 N HN 0.395 nan 8.380 nan 0.000 0.434 34 E N 0.682 120.958 120.200 0.126 0.000 2.049 34 E HA -0.168 4.182 4.350 0.000 0.000 0.198 34 E C 2.208 178.865 176.600 0.094 0.000 1.007 34 E CA 1.016 57.520 56.400 0.174 0.000 0.809 34 E CB -0.228 29.592 29.700 0.201 0.000 0.749 34 E HN 0.376 nan 8.360 nan 0.000 0.450 35 I N 1.369 121.975 120.570 0.061 0.000 2.113 35 I HA -0.328 3.842 4.170 0.000 0.000 0.242 35 I C 2.488 178.605 176.117 0.000 0.000 1.064 35 I CA 1.381 62.698 61.300 0.029 0.000 1.320 35 I CB -0.441 37.569 38.000 0.016 0.000 1.028 35 I HN 0.197 nan 8.210 nan 0.000 0.406 36 D N 0.190 120.602 120.400 0.020 0.000 2.084 36 D HA -0.258 4.382 4.640 0.000 0.000 0.194 36 D C 2.111 178.410 176.300 -0.002 0.000 0.990 36 D CA 1.514 55.517 54.000 0.005 0.000 0.826 36 D CB -0.275 40.539 40.800 0.023 0.000 0.971 36 D HN 0.318 nan 8.370 nan 0.000 0.453 37 Y N 1.401 121.685 120.300 -0.027 0.000 2.040 37 Y HA -0.256 4.295 4.550 0.000 0.000 0.275 37 Y C 2.485 178.340 175.900 -0.074 0.000 1.171 37 Y CA 1.839 59.930 58.100 -0.015 0.000 1.123 37 Y CB -0.722 37.769 38.460 0.051 0.000 0.963 37 Y HN -0.022 nan 8.280 nan 0.000 0.493 38 L N 0.141 121.275 121.223 -0.148 0.000 2.043 38 L HA -0.311 4.030 4.340 0.000 0.000 0.212 38 L C 2.375 179.071 176.870 -0.290 0.000 1.075 38 L CA 1.910 56.567 54.840 -0.306 0.000 0.752 38 L CB -0.857 40.998 42.059 -0.340 0.000 0.891 38 L HN 0.351 nan 8.230 nan 0.000 0.432 39 N N 0.602 119.184 118.700 -0.198 0.000 2.104 39 N HA -0.232 4.508 4.740 0.000 0.000 0.190 39 N C 1.733 177.145 175.510 -0.163 0.000 1.024 39 N CA 1.718 54.676 53.050 -0.153 0.000 0.853 39 N CB -0.001 38.433 38.487 -0.088 0.000 1.008 39 N HN 0.373 nan 8.380 nan 0.000 0.424 40 K N -0.073 120.211 120.400 -0.193 0.000 2.262 40 K HA 0.036 4.357 4.320 0.000 0.000 0.200 40 K C 1.892 178.368 176.600 -0.206 0.000 1.049 40 K CA 1.250 57.432 56.287 -0.174 0.000 0.979 40 K CB -0.192 32.217 32.500 -0.152 0.000 0.773 40 K HN 0.210 nan 8.250 nan 0.000 0.474 41 V N 0.477 120.205 119.914 -0.310 0.000 2.346 41 V HA 0.037 4.157 4.120 0.000 0.000 0.244 41 V C 1.391 177.391 176.094 -0.157 0.000 1.037 41 V CA 0.333 62.475 62.300 -0.263 0.000 1.029 41 V CB -0.856 30.728 31.823 -0.400 0.000 0.663 41 V HN 0.073 nan 8.190 nan 0.000 0.454 42 L N 3.252 124.351 121.223 -0.207 0.000 2.453 42 L HA 0.270 4.610 4.340 0.000 0.000 0.272 42 L C -1.648 175.098 176.870 -0.207 0.000 1.182 42 L CA -1.449 53.250 54.840 -0.235 0.000 0.858 42 L CB 0.221 41.995 42.059 -0.475 0.000 1.120 42 L HN 0.190 nan 8.230 nan 0.000 0.474 43 P HA -0.039 nan 4.420 nan 0.000 0.277 43 P C -1.395 175.758 177.300 -0.244 0.000 1.276 43 P CA -0.269 62.668 63.100 -0.273 0.000 0.788 43 P CB 0.527 31.975 31.700 -0.420 0.000 1.114 44 Y N 0.356 120.396 120.300 -0.433 0.000 2.328 44 Y HA 0.431 4.982 4.550 0.000 0.000 0.337 44 Y C -1.201 174.349 175.900 -0.584 0.000 1.008 44 Y CA -0.679 57.202 58.100 -0.364 0.000 1.129 44 Y CB 0.349 38.675 38.460 -0.222 0.000 1.185 44 Y HN 0.175 nan 8.280 nan 0.000 0.476 45 Y N 3.610 123.253 120.300 -1.094 0.000 2.346 45 Y HA 0.187 4.737 4.550 0.000 0.000 0.332 45 Y C 1.285 176.376 175.900 -1.347 0.000 0.985 45 Y CA -0.689 56.714 58.100 -1.162 0.000 1.112 45 Y CB 2.056 39.726 38.460 -1.317 0.000 1.170 45 Y HN 0.688 nan 8.280 nan 0.000 0.447 46 S N -0.184 114.920 115.700 -0.993 0.000 2.407 46 S HA -0.222 4.248 4.470 0.000 0.000 0.235 46 S C 1.551 175.806 174.600 -0.574 0.000 1.036 46 S CA 2.084 59.890 58.200 -0.658 0.000 1.013 46 S CB -0.342 62.689 63.200 -0.281 0.000 0.820 46 S HN 0.574 nan 8.310 nan 0.000 0.476 47 S N 0.139 115.601 115.700 -0.397 0.000 2.496 47 S HA 0.300 4.770 4.470 0.000 0.000 0.224 47 S C -0.158 174.330 174.600 -0.187 0.000 0.996 47 S CA 0.091 58.148 58.200 -0.238 0.000 0.927 47 S CB -0.569 62.541 63.200 -0.151 0.000 0.774 47 S HN 0.632 nan 8.310 nan 0.000 0.524 48 Y N -1.490 118.720 120.300 -0.150 0.000 2.500 48 Y HA -0.261 4.289 4.550 0.001 0.000 0.115 48 Y C -0.520 175.273 175.900 -0.177 0.000 1.696 48 Y CA -0.707 57.347 58.100 -0.076 0.000 1.423 48 Y CB -1.000 37.400 38.460 -0.100 0.000 2.068 48 Y HN 0.137 nan 8.280 nan 0.000 0.253 49 Y N -1.318 119.010 120.300 0.046 0.000 2.420 49 Y HA 0.427 4.978 4.550 0.000 0.000 0.334 49 Y C -0.259 175.655 175.900 0.023 0.000 1.094 49 Y CA -1.498 56.617 58.100 0.024 0.000 1.126 49 Y CB 0.912 39.417 38.460 0.076 0.000 1.217 49 Y HN 0.448 nan 8.280 nan 0.000 0.462 50 W N 5.183 126.630 121.300 0.245 0.000 2.335 50 W HA 0.505 5.165 4.660 0.000 0.000 0.306 50 W C 0.158 176.798 176.519 0.201 0.000 1.216 50 W CA -0.587 56.895 57.345 0.228 0.000 1.237 50 W CB 0.691 30.285 29.460 0.224 0.000 1.243 50 W HN 0.401 nan 8.180 nan 0.000 0.493 51 I N 0.926 121.778 120.570 0.470 0.000 3.110 51 I HA 0.729 4.899 4.170 0.000 0.000 0.314 51 I C 0.890 177.212 176.117 0.341 0.000 1.020 51 I CA -0.864 60.606 61.300 0.284 0.000 1.169 51 I CB 1.001 39.045 38.000 0.073 0.000 1.437 51 I HN 0.483 nan 8.210 nan 0.000 0.595 52 G N 4.172 113.179 108.800 0.345 0.000 3.714 52 G HA2 0.533 4.494 3.960 0.000 0.000 0.276 52 G HA3 0.533 4.494 3.960 0.000 0.000 0.276 52 G C -0.586 174.543 174.900 0.381 0.000 1.058 52 G CA -0.175 45.154 45.100 0.381 0.000 1.700 52 G HN 0.603 nan 8.290 nan 0.000 0.605 53 I N 0.239 120.874 120.570 0.108 0.000 2.680 53 I HA 0.554 4.724 4.170 0.000 0.000 0.291 53 I C -1.276 174.860 176.117 0.031 0.000 1.244 53 I CA -1.017 60.167 61.300 -0.193 0.000 1.042 53 I CB 2.010 39.220 38.000 -1.316 0.000 1.277 53 I HN 0.125 nan 8.210 nan 0.000 0.423 54 R N 4.871 125.413 120.500 0.070 0.000 2.960 54 R HA 0.521 4.861 4.340 0.000 0.000 0.249 54 R C -1.150 174.928 176.300 -0.370 0.000 1.192 54 R CA -0.992 55.058 56.100 -0.084 0.000 1.035 54 R CB 1.510 31.676 30.300 -0.224 0.000 1.234 54 R HN 0.492 nan 8.270 nan 0.000 0.493 55 K N 1.900 121.738 120.400 -0.937 0.000 2.527 55 K HA 0.216 4.536 4.320 0.000 0.000 0.240 55 K C -1.013 175.193 176.600 -0.657 0.000 0.989 55 K CA -0.248 55.263 56.287 -1.293 0.000 0.985 55 K CB 0.213 31.293 32.500 -2.367 0.000 1.221 55 K HN 0.712 nan 8.250 nan 0.000 0.458 56 N N 4.479 122.935 118.700 -0.406 0.000 2.444 56 N HA 0.048 4.789 4.740 0.000 0.000 0.271 56 N C 0.367 175.742 175.510 -0.226 0.000 1.069 56 N CA -0.524 52.377 53.050 -0.248 0.000 0.965 56 N CB 0.676 39.078 38.487 -0.142 0.000 1.092 56 N HN 0.846 nan 8.380 nan 0.000 0.476 57 N N 2.896 121.485 118.700 -0.184 0.000 3.013 57 N HA -0.415 4.326 4.740 0.000 0.000 0.183 57 N C -0.148 175.268 175.510 -0.157 0.000 0.363 57 N CA 1.846 54.814 53.050 -0.137 0.000 1.873 57 N CB -0.939 37.498 38.487 -0.084 0.000 1.363 57 N HN 0.745 nan 8.380 nan 0.000 0.392 58 K N -0.261 120.060 120.400 -0.131 0.000 2.588 58 K HA 0.243 4.563 4.320 0.000 0.000 0.216 58 K C -0.423 176.146 176.600 -0.052 0.000 1.382 58 K CA 0.069 56.301 56.287 -0.091 0.000 1.008 58 K CB 1.620 34.110 32.500 -0.017 0.000 1.138 58 K HN 0.314 nan 8.250 nan 0.000 0.619 59 T N 1.180 115.683 114.554 -0.084 0.000 2.771 59 T HA 0.310 4.660 4.350 0.000 0.000 0.281 59 T C -1.159 173.506 174.700 -0.059 0.000 0.982 59 T CA -0.498 61.618 62.100 0.026 0.000 0.978 59 T CB 0.484 69.387 68.868 0.059 0.000 0.930 59 T HN 0.039 nan 8.240 nan 0.000 0.447 60 W N 2.714 124.038 121.300 0.040 0.000 2.315 60 W HA 0.470 5.130 4.660 0.000 0.000 0.316 60 W C 0.378 176.870 176.519 -0.045 0.000 1.211 60 W CA -0.392 56.932 57.345 -0.035 0.000 1.201 60 W CB 0.762 30.181 29.460 -0.068 0.000 1.184 60 W HN 0.388 nan 8.180 nan 0.000 0.544 61 T N 2.461 117.085 114.554 0.118 0.000 2.949 61 T HA 0.165 4.515 4.350 0.000 0.000 0.300 61 T C -1.132 173.655 174.700 0.146 0.000 0.988 61 T CA -0.863 61.327 62.100 0.151 0.000 0.993 61 T CB 0.241 69.186 68.868 0.128 0.000 0.984 61 T HN 0.156 nan 8.240 nan 0.000 0.442 62 W N 3.173 124.555 121.300 0.138 0.000 2.264 62 W HA 0.266 4.926 4.660 0.000 0.000 0.331 62 W C 1.903 178.493 176.519 0.118 0.000 1.364 62 W CA -0.573 56.834 57.345 0.104 0.000 1.253 62 W CB 0.094 29.580 29.460 0.044 0.000 1.215 62 W HN 0.572 nan 8.180 nan 0.000 0.561 63 V N 2.451 122.567 119.914 0.336 0.000 2.287 63 V HA -0.173 3.947 4.120 0.000 0.000 0.248 63 V C 1.619 177.856 176.094 0.238 0.000 1.053 63 V CA 2.428 64.884 62.300 0.260 0.000 1.027 63 V CB -1.160 30.821 31.823 0.263 0.000 0.646 63 V HN 0.780 nan 8.190 nan 0.000 0.447 64 G N -0.678 108.288 108.800 0.276 0.000 2.985 64 G HA2 0.065 4.025 3.960 0.000 0.000 0.209 64 G HA3 0.065 4.025 3.960 0.000 0.000 0.209 64 G C 1.416 176.481 174.900 0.275 0.000 1.165 64 G CA 1.000 46.271 45.100 0.286 0.000 0.776 64 G HN 0.736 nan 8.290 nan 0.000 0.541 65 T N -2.961 111.741 114.554 0.247 0.000 3.038 65 T HA 0.220 4.570 4.350 0.000 0.000 0.244 65 T C 1.348 176.171 174.700 0.205 0.000 1.016 65 T CA 0.753 62.985 62.100 0.221 0.000 1.098 65 T CB 0.283 69.265 68.868 0.190 0.000 0.954 65 T HN 0.043 nan 8.240 nan 0.000 0.469 66 K N 0.273 120.806 120.400 0.222 0.000 3.512 66 K HA -0.093 4.227 4.320 0.000 0.000 0.309 66 K C -0.332 176.385 176.600 0.194 0.000 1.350 66 K CA 0.839 57.236 56.287 0.183 0.000 0.960 66 K CB -1.783 30.802 32.500 0.141 0.000 1.290 66 K HN 0.551 nan 8.250 nan 0.000 0.454 67 K N 0.292 120.839 120.400 0.244 0.000 2.144 67 K HA 0.597 4.917 4.320 0.000 0.000 0.270 67 K C 0.201 177.001 176.600 0.334 0.000 1.005 67 K CA 0.074 56.512 56.287 0.251 0.000 0.932 67 K CB 1.251 33.885 32.500 0.223 0.000 1.021 67 K HN 0.229 nan 8.250 nan 0.000 0.462 68 A N 2.269 125.255 122.820 0.275 0.000 2.340 68 A HA 0.218 4.538 4.320 0.000 0.000 0.268 68 A C -0.446 177.366 177.584 0.379 0.000 1.100 68 A CA -0.583 51.627 52.037 0.287 0.000 0.803 68 A CB 0.292 19.419 19.000 0.213 0.000 1.043 68 A HN 0.646 nan 8.150 nan 0.000 0.488 69 L N 2.187 123.645 121.223 0.392 0.000 2.485 69 L HA 0.437 4.777 4.340 0.000 0.000 0.275 69 L C 0.724 177.811 176.870 0.361 0.000 1.207 69 L CA 1.220 56.344 54.840 0.474 0.000 0.855 69 L CB 0.308 42.570 42.059 0.337 0.000 1.114 69 L HN 0.881 nan 8.230 nan 0.000 0.485 70 T N 0.436 115.202 114.554 0.352 0.000 2.924 70 T HA 0.375 4.725 4.350 0.000 0.000 0.291 70 T C 0.930 175.750 174.700 0.200 0.000 1.045 70 T CA -0.776 61.465 62.100 0.235 0.000 1.015 70 T CB 0.939 69.918 68.868 0.185 0.000 1.103 70 T HN 0.586 nan 8.240 nan 0.000 0.496 71 N N 0.559 119.344 118.700 0.142 0.000 2.258 71 N HA -0.147 4.593 4.740 0.000 0.000 0.187 71 N C 1.349 176.898 175.510 0.065 0.000 1.012 71 N CA 1.309 54.418 53.050 0.098 0.000 0.870 71 N CB -0.157 38.375 38.487 0.074 0.000 0.977 71 N HN 0.649 nan 8.380 nan 0.000 0.434 72 E N 0.897 121.146 120.200 0.082 0.000 2.015 72 E HA 0.009 4.359 4.350 0.000 0.000 0.191 72 E C 2.023 178.662 176.600 0.065 0.000 0.991 72 E CA 1.217 57.652 56.400 0.058 0.000 0.802 72 E CB -0.549 29.191 29.700 0.065 0.000 0.759 72 E HN 0.318 nan 8.360 nan 0.000 0.447 73 A N 1.105 124.026 122.820 0.169 0.000 1.898 73 A HA -0.137 4.183 4.320 0.000 0.000 0.216 73 A C 1.199 178.867 177.584 0.139 0.000 1.181 73 A CA 0.592 52.814 52.037 0.309 0.000 0.620 73 A CB -0.446 18.909 19.000 0.592 0.000 0.819 73 A HN 0.140 nan 8.150 nan 0.000 0.442 74 E N 0.729 120.968 120.200 0.066 0.000 2.966 74 E HA -0.140 4.210 4.350 0.000 0.000 0.254 74 E C -0.788 175.365 176.600 -0.745 0.000 0.923 74 E CA 0.748 56.978 56.400 -0.282 0.000 0.960 74 E CB -0.227 29.483 29.700 0.016 0.000 0.901 74 E HN 0.454 nan 8.360 nan 0.000 0.525 75 N N 4.662 122.410 118.700 -1.587 0.000 2.609 75 N HA 0.107 4.847 4.740 0.000 0.000 0.251 75 N C -1.235 173.601 175.510 -1.122 0.000 1.526 75 N CA -0.366 51.945 53.050 -1.232 0.000 0.931 75 N CB 0.030 37.761 38.487 -1.261 0.000 1.460 75 N HN 0.292 nan 8.380 nan 0.000 0.526 76 W N 1.222 122.235 121.300 -0.479 0.000 1.741 76 W HA 0.539 5.199 4.660 0.001 0.000 0.363 76 W C 1.259 177.733 176.519 -0.075 0.000 1.564 76 W CA -0.137 57.151 57.345 -0.095 0.000 1.688 76 W CB 0.245 29.696 29.460 -0.015 0.000 1.382 76 W HN 0.166 nan 8.180 nan 0.000 0.725 77 A N 0.119 123.160 122.820 0.368 0.000 2.247 77 A HA 0.295 4.615 4.320 0.000 0.000 0.313 77 A C -0.721 176.909 177.584 0.078 0.000 1.109 77 A CA -0.649 51.481 52.037 0.154 0.000 0.890 77 A CB 0.066 19.171 19.000 0.174 0.000 1.239 77 A HN 0.490 nan 8.150 nan 0.000 0.506 78 D N 0.984 121.381 120.400 -0.005 0.000 2.382 78 D HA 0.197 4.837 4.640 0.000 0.000 0.259 78 D C -0.469 175.833 176.300 0.004 0.000 1.224 78 D CA 1.199 55.191 54.000 -0.013 0.000 0.894 78 D CB -0.420 40.355 40.800 -0.043 0.000 1.127 78 D HN 0.545 nan 8.370 nan 0.000 0.487 79 N N 2.175 120.876 118.700 0.001 0.000 2.725 79 N HA -0.155 4.585 4.740 0.000 0.000 0.256 79 N C -1.074 174.434 175.510 -0.003 0.000 1.087 79 N CA 0.380 53.425 53.050 -0.008 0.000 0.690 79 N CB -0.178 38.307 38.487 -0.004 0.000 0.891 79 N HN 0.365 nan 8.380 nan 0.000 0.553 80 E N 0.073 120.256 120.200 -0.028 0.000 2.331 80 E HA 0.429 4.779 4.350 0.000 0.000 0.275 80 E C -2.345 174.018 176.600 -0.395 0.000 0.895 80 E CA -1.386 54.970 56.400 -0.073 0.000 0.753 80 E CB 2.126 31.918 29.700 0.153 0.000 1.216 80 E HN 0.057 nan 8.360 nan 0.000 0.434 81 P HA 0.304 nan 4.420 nan 0.000 0.278 81 P C -0.456 176.774 177.300 -0.117 0.000 1.266 81 P CA -0.479 62.442 63.100 -0.298 0.000 0.807 81 P CB 0.781 32.254 31.700 -0.380 0.000 1.094 82 N N -0.874 117.813 118.700 -0.022 0.000 2.588 82 N HA 0.193 4.933 4.740 0.000 0.000 0.298 82 N C -0.924 174.595 175.510 0.015 0.000 1.718 82 N CA -0.675 52.372 53.050 -0.005 0.000 0.888 82 N CB -0.096 38.398 38.487 0.012 0.000 1.389 82 N HN 0.110 nan 8.380 nan 0.000 0.491 83 N N 0.274 118.985 118.700 0.018 0.000 2.287 83 N HA 0.268 5.009 4.740 0.000 0.000 0.289 83 N C -0.126 175.388 175.510 0.006 0.000 1.066 83 N CA -0.658 52.405 53.050 0.022 0.000 0.841 83 N CB 2.230 40.749 38.487 0.052 0.000 1.599 83 N HN -0.036 nan 8.380 nan 0.000 0.476 84 K N 1.283 121.678 120.400 -0.007 0.000 2.214 84 K HA 0.219 4.539 4.320 0.000 0.000 0.210 84 K C 0.364 176.946 176.600 -0.030 0.000 1.036 84 K CA 0.383 56.657 56.287 -0.022 0.000 0.958 84 K CB -0.112 32.375 32.500 -0.022 0.000 0.973 84 K HN 0.463 nan 8.250 nan 0.000 0.466 85 R N 2.710 123.196 120.500 -0.024 0.000 2.777 85 R HA -0.087 4.253 4.340 0.000 0.000 0.268 85 R C 0.917 177.200 176.300 -0.027 0.000 0.979 85 R CA 0.177 56.262 56.100 -0.025 0.000 1.117 85 R CB -0.288 29.998 30.300 -0.024 0.000 0.985 85 R HN 0.401 nan 8.270 nan 0.000 0.442 86 N N 1.312 119.996 118.700 -0.026 0.000 2.326 86 N HA -0.129 4.611 4.740 0.000 0.000 0.239 86 N C -0.276 175.236 175.510 0.004 0.000 1.301 86 N CA -0.064 52.966 53.050 -0.034 0.000 0.909 86 N CB 0.256 38.724 38.487 -0.032 0.000 1.156 86 N HN 0.614 nan 8.380 nan 0.000 0.462 87 N N -0.758 117.920 118.700 -0.035 0.000 2.696 87 N HA -0.207 4.533 4.740 0.000 0.000 0.249 87 N C -1.003 174.573 175.510 0.111 0.000 1.090 87 N CA 1.350 54.389 53.050 -0.019 0.000 0.716 87 N CB -0.778 37.735 38.487 0.044 0.000 1.020 87 N HN 0.711 nan 8.380 nan 0.000 0.548 88 E N -1.513 118.718 120.200 0.052 0.000 2.846 88 E HA 0.058 4.408 4.350 0.000 0.000 0.211 88 E C 0.002 176.649 176.600 0.078 0.000 0.975 88 E CA -0.014 56.459 56.400 0.122 0.000 1.211 88 E CB 0.429 30.194 29.700 0.108 0.000 1.052 88 E HN 0.414 nan 8.360 nan 0.000 0.487 89 D N -0.343 120.034 120.400 -0.038 0.000 2.367 89 D HA -0.010 4.630 4.640 0.000 0.000 0.207 89 D C 0.371 176.655 176.300 -0.027 0.000 1.034 89 D CA -0.128 53.853 54.000 -0.031 0.000 0.861 89 D CB -0.181 40.472 40.800 -0.246 0.000 0.943 89 D HN 0.025 nan 8.370 nan 0.000 0.515 90 c N 2.172 120.589 118.600 -0.305 0.000 2.624 90 c HA 0.302 4.873 4.570 0.000 0.000 0.397 90 c C 0.691 174.814 174.090 0.054 0.000 1.331 90 c CA -0.845 55.099 56.329 -0.641 0.000 1.716 90 c CB -0.344 41.244 42.510 -1.538 0.000 2.452 90 c HN 0.044 nan 8.230 nan 0.000 0.586 91 V N 5.341 125.375 119.914 0.200 0.000 2.465 91 V HA 0.308 4.429 4.120 0.000 0.000 0.279 91 V C 0.386 176.777 176.094 0.494 0.000 1.045 91 V CA -0.258 62.235 62.300 0.321 0.000 0.938 91 V CB 1.209 32.970 31.823 -0.104 0.000 0.986 91 V HN 0.948 nan 8.190 nan 0.000 0.467 92 E N 4.873 125.238 120.200 0.274 0.000 2.239 92 E HA 0.760 5.110 4.350 0.000 0.000 0.261 92 E C -0.832 175.674 176.600 -0.155 0.000 1.016 92 E CA -0.868 55.522 56.400 -0.018 0.000 0.882 92 E CB 2.667 32.076 29.700 -0.486 0.000 1.190 92 E HN 0.541 nan 8.360 nan 0.000 0.415 93 I N 1.430 121.914 120.570 -0.144 0.000 2.499 93 I HA 0.234 4.404 4.170 0.000 0.000 0.288 93 I C -1.374 174.618 176.117 -0.209 0.000 1.048 93 I CA -1.151 60.097 61.300 -0.088 0.000 1.062 93 I CB 1.028 39.102 38.000 0.123 0.000 1.238 93 I HN 0.576 nan 8.210 nan 0.000 0.426 94 Y N 7.727 127.890 120.300 -0.227 0.000 2.730 94 Y HA 0.142 4.692 4.550 0.000 0.000 0.357 94 Y C 0.229 176.148 175.900 0.033 0.000 1.167 94 Y CA -0.365 57.410 58.100 -0.543 0.000 1.579 94 Y CB -0.368 37.775 38.460 -0.529 0.000 1.262 94 Y HN 0.227 nan 8.280 nan 0.000 0.510 95 I N 4.505 125.388 120.570 0.523 0.000 2.325 95 I HA 0.072 4.243 4.170 0.000 0.000 0.291 95 I C 0.666 177.012 176.117 0.382 0.000 1.019 95 I CA -0.994 60.491 61.300 0.309 0.000 1.302 95 I CB 0.872 38.925 38.000 0.088 0.000 1.401 95 I HN 0.665 nan 8.210 nan 0.000 0.485 96 K N 2.046 122.543 120.400 0.161 0.000 3.129 96 K HA -0.168 4.153 4.320 0.000 0.000 0.273 96 K C 0.360 176.978 176.600 0.031 0.000 1.123 96 K CA 0.453 56.767 56.287 0.045 0.000 0.800 96 K CB -0.927 31.576 32.500 0.006 0.000 1.238 96 K HN 0.685 nan 8.250 nan 0.000 0.492 97 S N 0.853 116.671 115.700 0.197 0.000 2.549 97 S HA 0.126 4.596 4.470 0.000 0.000 0.286 97 S C -0.424 174.186 174.600 0.017 0.000 1.314 97 S CA -1.103 57.233 58.200 0.226 0.000 1.062 97 S CB 0.904 64.197 63.200 0.155 0.000 0.865 97 S HN 0.174 nan 8.310 nan 0.000 0.498 98 P HA 0.002 nan 4.420 nan 0.000 0.221 98 P C 0.877 178.140 177.300 -0.060 0.000 1.155 98 P CA 0.799 63.864 63.100 -0.059 0.000 0.812 98 P CB -0.021 31.645 31.700 -0.056 0.000 0.801 99 S N -1.524 114.134 115.700 -0.071 0.000 2.539 99 S HA 0.580 5.050 4.470 0.000 0.000 0.221 99 S C 0.932 175.432 174.600 -0.167 0.000 0.987 99 S CA 0.172 58.308 58.200 -0.107 0.000 0.929 99 S CB 0.014 63.155 63.200 -0.099 0.000 0.832 99 S HN 0.195 nan 8.310 nan 0.000 0.492 100 A N 1.778 124.477 122.820 -0.201 0.000 2.249 100 A HA 0.405 4.726 4.320 0.000 0.000 0.238 100 A C -3.145 174.326 177.584 -0.189 0.000 1.638 100 A CA -0.814 51.083 52.037 -0.233 0.000 1.716 100 A CB -0.177 18.616 19.000 -0.346 0.000 0.959 100 A HN 0.303 nan 8.150 nan 0.000 0.901 101 P HA 0.291 nan 4.420 nan 0.000 0.269 101 P C 1.309 178.606 177.300 -0.005 0.000 1.217 101 P CA 2.044 65.141 63.100 -0.004 0.000 0.783 101 P CB 0.825 32.517 31.700 -0.014 0.000 0.898 102 G N 0.568 109.395 108.800 0.044 0.000 2.412 102 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 102 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 102 G C 0.348 175.256 174.900 0.013 0.000 1.038 102 G CA 0.764 45.875 45.100 0.018 0.000 0.628 102 G HN 0.605 nan 8.290 nan 0.000 0.531 103 K N 0.531 120.957 120.400 0.043 0.000 2.414 103 K HA 0.372 4.692 4.320 0.000 0.000 0.272 103 K C 0.417 177.254 176.600 0.394 0.000 0.993 103 K CA -0.125 56.202 56.287 0.066 0.000 0.964 103 K CB 0.128 32.617 32.500 -0.020 0.000 0.925 103 K HN 0.323 nan 8.250 nan 0.000 0.487 104 W N 0.864 122.239 121.300 0.126 0.000 2.353 104 W HA 0.447 5.107 4.660 0.000 0.000 0.377 104 W C -0.048 176.662 176.519 0.317 0.000 1.375 104 W CA -0.603 56.751 57.345 0.014 0.000 1.503 104 W CB 0.216 29.368 29.460 -0.513 0.000 1.345 104 W HN 0.616 nan 8.180 nan 0.000 0.683 105 N N 0.677 119.677 118.700 0.501 0.000 4.383 105 N HA -0.011 4.729 4.740 0.000 0.000 0.183 105 N C -1.350 174.392 175.510 0.386 0.000 1.040 105 N CA -0.278 53.064 53.050 0.487 0.000 1.126 105 N CB 0.594 39.308 38.487 0.378 0.000 1.593 105 N HN 0.319 nan 8.380 nan 0.000 0.856 106 D N 1.381 122.058 120.400 0.461 0.000 2.371 106 D HA 0.513 5.153 4.640 0.000 0.000 0.242 106 D C -0.127 176.361 176.300 0.314 0.000 1.218 106 D CA 0.310 54.555 54.000 0.408 0.000 0.945 106 D CB 1.529 42.582 40.800 0.421 0.000 1.137 106 D HN 0.707 nan 8.370 nan 0.000 0.464 107 E N -1.718 118.677 120.200 0.325 0.000 2.411 107 E HA 0.119 4.470 4.350 0.000 0.000 0.279 107 E C -1.764 175.056 176.600 0.366 0.000 1.132 107 E CA -0.625 55.975 56.400 0.334 0.000 0.876 107 E CB 0.287 30.195 29.700 0.347 0.000 1.335 107 E HN 0.454 nan 8.360 nan 0.000 0.436 108 H N 1.471 120.672 119.070 0.218 0.000 3.145 108 H HA 0.063 4.619 4.556 0.000 0.000 0.288 108 H C 0.668 176.124 175.328 0.214 0.000 0.969 108 H CA 0.462 56.605 56.048 0.158 0.000 1.444 108 H CB 0.185 30.029 29.762 0.136 0.000 1.500 108 H HN 0.582 nan 8.280 nan 0.000 0.552 109 c N 5.137 123.644 118.600 -0.155 0.000 2.460 109 c HA -0.031 4.539 4.570 0.000 0.000 0.291 109 c C 2.257 176.238 174.090 -0.183 0.000 1.493 109 c CA 0.226 56.378 56.329 -0.295 0.000 1.748 109 c CB -1.363 40.910 42.510 -0.394 0.000 1.656 109 c HN 0.738 nan 8.230 nan 0.000 0.576 110 L N -0.283 120.716 121.223 -0.374 0.000 2.667 110 L HA 0.165 4.505 4.340 0.000 0.000 0.232 110 L C 0.858 177.772 176.870 0.073 0.000 1.138 110 L CA 0.281 55.011 54.840 -0.184 0.000 0.921 110 L CB -0.215 41.643 42.059 -0.335 0.000 1.180 110 L HN 0.069 nan 8.230 nan 0.000 0.487 111 K N 1.772 122.324 120.400 0.254 0.000 2.276 111 K HA 0.172 4.492 4.320 0.000 0.000 0.283 111 K C -0.079 176.729 176.600 0.346 0.000 1.044 111 K CA -0.073 56.402 56.287 0.313 0.000 0.944 111 K CB 0.983 33.692 32.500 0.349 0.000 1.012 111 K HN -0.004 nan 8.250 nan 0.000 0.472 112 K N 4.309 124.804 120.400 0.159 0.000 2.110 112 K HA 0.071 4.392 4.320 0.000 0.000 0.260 112 K C 0.055 176.600 176.600 -0.091 0.000 1.126 112 K CA 0.219 56.552 56.287 0.076 0.000 1.005 112 K CB 0.308 32.811 32.500 0.005 0.000 1.336 112 K HN 0.245 nan 8.250 nan 0.000 0.369 113 K N 1.170 121.508 120.400 -0.103 0.000 2.280 113 K HA 0.329 4.649 4.320 0.000 0.000 0.234 113 K C -0.431 175.965 176.600 -0.340 0.000 1.028 113 K CA -1.059 54.995 56.287 -0.388 0.000 0.882 113 K CB 0.887 32.740 32.500 -1.077 0.000 1.194 113 K HN 0.331 nan 8.250 nan 0.000 0.458 114 H N -0.225 118.557 119.070 -0.480 0.000 2.511 114 H HA 0.307 4.863 4.556 0.000 0.000 0.346 114 H C -0.370 174.837 175.328 -0.202 0.000 1.128 114 H CA -0.275 55.460 56.048 -0.521 0.000 1.342 114 H CB 1.101 30.314 29.762 -0.915 0.000 1.470 114 H HN 0.643 nan 8.280 nan 0.000 0.546 115 A N 2.275 125.050 122.820 -0.074 0.000 2.331 115 A HA 0.396 4.717 4.320 0.000 0.000 0.283 115 A C -0.597 177.142 177.584 0.258 0.000 1.142 115 A CA -0.485 51.599 52.037 0.079 0.000 0.812 115 A CB 0.106 19.044 19.000 -0.103 0.000 1.074 115 A HN 0.525 nan 8.150 nan 0.000 0.497 116 L N 4.066 125.492 121.223 0.338 0.000 2.335 116 L HA 0.420 4.760 4.340 0.000 0.000 0.268 116 L C -0.433 176.607 176.870 0.283 0.000 1.037 116 L CA -0.140 54.918 54.840 0.363 0.000 0.895 116 L CB -0.042 42.201 42.059 0.306 0.000 1.266 116 L HN 0.733 nan 8.230 nan 0.000 0.439 117 c N 3.219 121.996 118.600 0.295 0.000 2.422 117 c HA 0.667 5.237 4.570 0.000 0.000 0.364 117 c C -0.222 174.037 174.090 0.281 0.000 1.251 117 c CA -0.486 56.007 56.329 0.274 0.000 2.441 117 c CB 0.511 43.175 42.510 0.257 0.000 2.393 117 c HN 0.766 nan 8.230 nan 0.000 0.606 118 Y N -1.692 118.657 120.300 0.081 0.000 2.552 118 Y HA 0.600 5.150 4.550 0.001 0.000 0.337 118 Y C -0.802 175.155 175.900 0.096 0.000 1.094 118 Y CA -0.735 57.358 58.100 -0.011 0.000 1.028 118 Y CB 0.805 39.074 38.460 -0.318 0.000 1.321 118 Y HN 0.514 nan 8.280 nan 0.000 0.456 119 T N 4.007 118.586 114.554 0.043 0.000 2.809 119 T HA 0.700 5.050 4.350 0.000 0.000 0.296 119 T C 0.006 174.783 174.700 0.129 0.000 1.015 119 T CA -0.265 61.842 62.100 0.012 0.000 0.954 119 T CB 0.712 69.714 68.868 0.224 0.000 0.950 119 T HN 0.990 nan 8.240 nan 0.000 0.450 120 A N 2.745 125.590 122.820 0.042 0.000 2.567 120 A HA 0.257 4.577 4.320 0.000 0.000 0.240 120 A C 1.322 178.996 177.584 0.151 0.000 1.053 120 A CA -0.148 52.054 52.037 0.275 0.000 0.755 120 A CB 0.019 19.133 19.000 0.190 0.000 0.978 120 A HN 0.818 nan 8.150 nan 0.000 0.507 121 S N 0.614 116.392 115.700 0.130 0.000 2.492 121 S HA -0.001 4.470 4.470 0.000 0.000 0.218 121 S C 0.440 174.889 174.600 -0.252 0.000 1.016 121 S CA 0.095 58.290 58.200 -0.009 0.000 0.916 121 S CB -0.018 63.218 63.200 0.060 0.000 0.791 121 S HN 0.771 nan 8.310 nan 0.000 0.513 122 c N 4.445 122.896 118.600 -0.247 0.000 2.416 122 c HA 0.390 4.960 4.570 0.000 0.000 0.355 122 c C 0.640 174.607 174.090 -0.204 0.000 1.211 122 c CA -0.972 55.141 56.329 -0.359 0.000 1.699 122 c CB -1.120 41.253 42.510 -0.229 0.000 2.310 122 c HN 0.418 nan 8.230 nan 0.000 0.539 123 Q N 1.521 121.185 119.800 -0.227 0.000 2.256 123 Q HA 0.119 4.459 4.340 0.000 0.000 0.232 123 Q C 1.156 177.094 176.000 -0.102 0.000 0.965 123 Q CA -0.309 55.420 55.803 -0.123 0.000 0.908 123 Q CB 0.648 29.324 28.738 -0.103 0.000 1.209 123 Q HN 0.628 nan 8.270 nan 0.000 0.489 124 D N 0.463 120.826 120.400 -0.062 0.000 2.218 124 D HA -0.126 4.515 4.640 0.000 0.000 0.204 124 D C 1.436 177.704 176.300 -0.052 0.000 0.976 124 D CA 0.884 54.857 54.000 -0.046 0.000 0.853 124 D CB 0.508 41.291 40.800 -0.029 0.000 0.939 124 D HN 0.335 nan 8.370 nan 0.000 0.481 125 M N 0.989 120.553 119.600 -0.060 0.000 2.059 125 M HA -0.121 4.359 4.480 0.000 0.000 0.259 125 M C 1.257 177.515 176.300 -0.069 0.000 1.072 125 M CA 0.554 55.820 55.300 -0.058 0.000 1.117 125 M CB -1.653 30.917 32.600 -0.051 0.000 1.320 125 M HN -0.037 nan 8.290 nan 0.000 0.408 126 S N 0.545 116.188 115.700 -0.096 0.000 4.002 126 S HA -0.217 4.253 4.470 0.000 0.000 0.478 126 S C 0.785 175.349 174.600 -0.061 0.000 1.092 126 S CA 0.203 58.338 58.200 -0.108 0.000 0.838 126 S CB -1.146 61.901 63.200 -0.256 0.000 0.749 126 S HN 0.569 nan 8.310 nan 0.000 0.453 127 c N 2.227 120.828 118.600 0.002 0.000 4.350 127 c HA -0.178 4.392 4.570 0.000 0.000 0.302 127 c C 1.494 175.509 174.090 -0.125 0.000 1.390 127 c CA 0.359 56.661 56.329 -0.045 0.000 2.016 127 c CB -3.386 39.084 42.510 -0.066 0.000 1.271 127 c HN 1.818 nan 8.230 nan 0.000 0.760 128 S N -0.750 114.881 115.700 -0.114 0.000 3.179 128 S HA -0.315 4.155 4.470 0.000 0.000 0.318 128 S C 0.862 175.357 174.600 -0.175 0.000 1.261 128 S CA 1.745 59.854 58.200 -0.151 0.000 1.003 128 S CB -0.663 62.419 63.200 -0.197 0.000 1.094 128 S HN 0.986 nan 8.310 nan 0.000 0.661 129 K N -1.642 118.679 120.400 -0.133 0.000 3.281 129 K HA -0.249 4.071 4.320 0.000 0.000 0.295 129 K C 0.266 176.802 176.600 -0.106 0.000 1.233 129 K CA 1.397 57.637 56.287 -0.079 0.000 0.866 129 K CB -1.287 31.174 32.500 -0.066 0.000 1.265 129 K HN 0.691 nan 8.250 nan 0.000 0.482 130 Q N -0.608 119.024 119.800 -0.278 0.000 2.135 130 Q HA 0.246 4.587 4.340 0.000 0.000 0.222 130 Q C 0.400 176.098 176.000 -0.504 0.000 0.808 130 Q CA 0.193 55.680 55.803 -0.527 0.000 1.049 130 Q CB 1.854 29.863 28.738 -1.214 0.000 1.168 130 Q HN 0.400 nan 8.270 nan 0.000 0.483 131 G N 0.191 108.533 108.800 -0.762 0.000 2.523 131 G HA2 0.171 4.132 3.960 0.000 0.000 0.291 131 G HA3 0.171 4.132 3.960 0.000 0.000 0.291 131 G C -1.963 172.488 174.900 -0.748 0.000 1.450 131 G CA -0.740 43.688 45.100 -1.120 0.000 0.790 131 G HN 0.045 nan 8.290 nan 0.000 0.496 132 E N -0.493 119.384 120.200 -0.537 0.000 2.289 132 E HA 0.408 4.758 4.350 0.000 0.000 0.278 132 E C -0.384 176.157 176.600 -0.100 0.000 1.032 132 E CA -0.546 55.754 56.400 -0.168 0.000 0.854 132 E CB 1.087 30.765 29.700 -0.036 0.000 1.046 132 E HN 0.524 nan 8.360 nan 0.000 0.409 133 c N 6.265 124.831 118.600 -0.057 0.000 2.330 133 c HA 0.586 5.156 4.570 0.000 0.000 0.344 133 c C -0.756 173.311 174.090 -0.039 0.000 1.273 133 c CA -0.471 55.839 56.329 -0.031 0.000 1.879 133 c CB -0.987 41.460 42.510 -0.104 0.000 2.376 133 c HN 0.684 nan 8.230 nan 0.000 0.534 134 L N 6.577 127.784 121.223 -0.027 0.000 2.476 134 L HA 0.395 4.735 4.340 0.000 0.000 0.269 134 L C -0.113 176.657 176.870 -0.167 0.000 0.965 134 L CA -0.492 54.289 54.840 -0.098 0.000 0.845 134 L CB 1.497 43.505 42.059 -0.084 0.000 1.259 134 L HN 0.649 nan 8.230 nan 0.000 0.403 135 E N 2.086 122.079 120.200 -0.345 0.000 2.492 135 E HA 0.169 4.520 4.350 0.000 0.000 0.266 135 E C 0.086 176.329 176.600 -0.595 0.000 1.047 135 E CA 0.367 56.405 56.400 -0.603 0.000 0.968 135 E CB 0.792 29.654 29.700 -1.396 0.000 0.960 135 E HN 0.686 nan 8.360 nan 0.000 0.452 136 T N -2.870 111.358 114.554 -0.544 0.000 2.816 136 T HA 0.459 4.809 4.350 0.000 0.000 0.299 136 T C 0.308 174.793 174.700 -0.359 0.000 1.230 136 T CA -0.917 60.954 62.100 -0.381 0.000 1.007 136 T CB 0.396 69.128 68.868 -0.226 0.000 1.289 136 T HN 0.339 nan 8.240 nan 0.000 0.508 137 I N 2.393 122.820 120.570 -0.239 0.000 2.886 137 I HA 0.309 4.479 4.170 0.000 0.000 0.293 137 I C 1.662 177.603 176.117 -0.293 0.000 1.157 137 I CA 1.322 62.472 61.300 -0.250 0.000 1.472 137 I CB -1.054 36.725 38.000 -0.367 0.000 1.492 137 I HN 1.202 nan 8.210 nan 0.000 0.652 138 G N 3.569 112.221 108.800 -0.247 0.000 2.213 138 G HA2 -0.295 3.666 3.960 0.000 0.000 0.236 138 G HA3 -0.295 3.666 3.960 0.000 0.000 0.236 138 G C 0.133 174.985 174.900 -0.080 0.000 0.991 138 G CA 0.444 45.447 45.100 -0.161 0.000 0.629 138 G HN 0.592 nan 8.290 nan 0.000 0.517 139 N N -1.170 117.478 118.700 -0.087 0.000 3.356 139 N HA 0.639 5.380 4.740 0.000 0.000 0.263 139 N C -0.608 174.953 175.510 0.085 0.000 1.466 139 N CA 0.637 53.685 53.050 -0.004 0.000 0.870 139 N CB 0.489 38.914 38.487 -0.103 0.000 3.225 139 N HN 1.094 nan 8.380 nan 0.000 0.388 140 Y N -2.480 117.729 120.300 -0.153 0.000 2.972 140 Y HA 0.491 5.041 4.550 0.000 0.000 0.387 140 Y C -1.425 174.395 175.900 -0.132 0.000 1.212 140 Y CA -0.626 57.370 58.100 -0.173 0.000 1.147 140 Y CB 0.249 38.621 38.460 -0.147 0.000 1.561 140 Y HN 0.562 nan 8.280 nan 0.000 0.454 141 T N -1.294 113.249 114.554 -0.018 0.000 2.787 141 T HA 0.805 5.156 4.350 0.000 0.000 0.297 141 T C -1.280 173.448 174.700 0.047 0.000 1.221 141 T CA -0.612 61.416 62.100 -0.120 0.000 1.006 141 T CB 1.361 70.161 68.868 -0.113 0.000 1.328 141 T HN 1.110 nan 8.240 nan 0.000 0.509 142 c N 0.290 118.881 118.600 -0.015 0.000 2.595 142 c HA 0.868 5.438 4.570 0.000 0.000 0.338 142 c C 0.664 174.726 174.090 -0.046 0.000 1.219 142 c CA -0.626 55.696 56.329 -0.011 0.000 1.811 142 c CB 1.739 44.239 42.510 -0.017 0.000 2.313 142 c HN 0.970 nan 8.230 nan 0.000 0.499 143 S N 0.283 115.928 115.700 -0.092 0.000 2.665 143 S HA 0.180 4.651 4.470 0.000 0.000 0.235 143 S C -0.153 174.363 174.600 -0.139 0.000 1.084 143 S CA -0.359 57.791 58.200 -0.083 0.000 1.151 143 S CB -0.212 62.951 63.200 -0.061 0.000 1.151 143 S HN 0.878 nan 8.310 nan 0.000 0.461 144 c N 2.684 121.211 118.600 -0.122 0.000 1.820 144 c HA -0.171 4.399 4.570 0.000 0.000 0.416 144 c C 0.777 174.864 174.090 -0.005 0.000 1.503 144 c CA -0.074 56.203 56.329 -0.085 0.000 1.553 144 c CB -1.785 40.796 42.510 0.119 0.000 2.775 144 c HN 0.554 nan 8.230 nan 0.000 0.552 145 Y N 3.159 123.601 120.300 0.237 0.000 2.260 145 Y HA 0.359 4.909 4.550 0.000 0.000 0.339 145 Y C -1.419 174.603 175.900 0.203 0.000 1.317 145 Y CA -2.162 56.065 58.100 0.210 0.000 1.514 145 Y CB -0.506 38.096 38.460 0.236 0.000 1.382 145 Y HN 0.445 nan 8.280 nan 0.000 0.581 146 P HA 0.164 nan 4.420 nan 0.000 0.265 146 P C 0.510 177.824 177.300 0.024 0.000 1.222 146 P CA 1.466 64.644 63.100 0.129 0.000 0.767 146 P CB 0.216 31.968 31.700 0.087 0.000 0.801 147 G N 1.875 110.634 108.800 -0.069 0.000 2.421 147 G HA2 -0.147 3.813 3.960 0.000 0.000 0.188 147 G HA3 -0.147 3.813 3.960 0.000 0.000 0.188 147 G C -0.257 174.300 174.900 -0.571 0.000 1.001 147 G CA -0.569 44.307 45.100 -0.374 0.000 0.693 147 G HN 0.397 nan 8.290 nan 0.000 0.479 148 F N 0.407 120.445 119.950 0.146 0.000 2.579 148 F HA 0.825 5.352 4.527 0.000 0.000 0.324 148 F C 0.164 176.081 175.800 0.195 0.000 1.058 148 F CA -1.177 56.889 58.000 0.111 0.000 0.944 148 F CB 1.783 40.815 39.000 0.053 0.000 1.245 148 F HN 0.300 nan 8.300 nan 0.000 0.477 149 Y N -0.988 119.486 120.300 0.290 0.000 2.689 149 Y HA 0.913 5.463 4.550 0.000 0.000 0.333 149 Y C -0.414 175.645 175.900 0.265 0.000 1.190 149 Y CA -1.812 56.412 58.100 0.207 0.000 1.063 149 Y CB 1.711 40.256 38.460 0.142 0.000 1.294 149 Y HN 1.013 nan 8.280 nan 0.000 0.466 150 G N 0.700 109.786 108.800 0.477 0.000 2.465 150 G HA2 0.064 4.025 3.960 0.000 0.000 0.681 150 G HA3 0.064 4.025 3.960 0.000 0.000 0.681 150 G C -2.576 172.433 174.900 0.182 0.000 1.340 150 G CA -0.567 44.780 45.100 0.411 0.000 0.884 150 G HN 0.613 nan 8.290 nan 0.000 0.650 151 P HA -0.103 nan 4.420 nan 0.000 0.218 151 P C 0.698 177.990 177.300 -0.015 0.000 1.146 151 P CA 1.560 64.680 63.100 0.033 0.000 0.813 151 P CB 0.326 32.033 31.700 0.010 0.000 0.778 152 E N -2.042 118.147 120.200 -0.018 0.000 2.734 152 E HA 0.163 4.513 4.350 0.000 0.000 0.211 152 E C -0.160 176.399 176.600 -0.068 0.000 0.991 152 E CA -0.235 56.140 56.400 -0.042 0.000 1.065 152 E CB -0.102 29.568 29.700 -0.051 0.000 1.047 152 E HN 0.135 nan 8.360 nan 0.000 0.470 153 c N 2.448 121.031 118.600 -0.028 0.000 4.365 153 c HA -0.143 4.427 4.570 0.000 0.000 0.299 153 c C 1.861 175.878 174.090 -0.122 0.000 1.409 153 c CA 1.139 57.454 56.329 -0.022 0.000 2.007 153 c CB -2.157 40.310 42.510 -0.071 0.000 1.264 153 c HN 0.607 nan 8.230 nan 0.000 0.777 154 E N -0.995 119.068 120.200 -0.228 0.000 2.435 154 E HA -0.034 4.316 4.350 0.000 0.000 0.195 154 E C 0.213 176.514 176.600 -0.498 0.000 1.029 154 E CA 0.794 56.971 56.400 -0.371 0.000 0.865 154 E CB 0.044 29.471 29.700 -0.455 0.000 0.833 154 E HN 0.748 nan 8.360 nan 0.000 0.510 155 Y N 0.534 120.666 120.300 -0.280 0.000 2.335 155 Y HA 0.370 4.920 4.550 0.000 0.000 0.323 155 Y C 0.333 175.988 175.900 -0.408 0.000 1.224 155 Y CA -0.978 56.802 58.100 -0.533 0.000 1.241 155 Y CB 1.677 39.377 38.460 -1.266 0.000 1.235 155 Y HN -0.286 nan 8.280 nan 0.000 0.492 156 V N 4.392 124.248 119.914 -0.097 0.000 2.487 156 V HA 0.439 4.559 4.120 0.000 0.000 0.298 156 V C -0.095 176.022 176.094 0.039 0.000 1.028 156 V CA -1.281 61.041 62.300 0.037 0.000 0.860 156 V CB 1.318 33.209 31.823 0.113 0.000 0.991 156 V HN 0.626 nan 8.190 nan 0.000 0.427 157 R N 2.482 123.004 120.500 0.037 0.000 2.539 157 R HA 0.347 4.688 4.340 0.000 0.000 0.275 157 R C -0.778 175.540 176.300 0.029 0.000 1.077 157 R CA -0.389 55.779 56.100 0.113 0.000 1.097 157 R CB 0.805 31.157 30.300 0.087 0.000 1.018 157 R HN 0.656 nan 8.270 nan 0.000 0.483 158 D N 0.460 120.891 120.400 0.051 0.000 2.192 158 D HA 0.275 4.915 4.640 0.000 0.000 0.246 158 D C 0.717 177.022 176.300 0.007 0.000 1.042 158 D CA -0.194 53.820 54.000 0.023 0.000 0.847 158 D CB 1.609 42.429 40.800 0.034 0.000 1.186 158 D HN 0.654 nan 8.370 nan 0.000 0.461 159 D N 0.160 120.557 120.400 -0.005 0.000 3.105 159 D HA 0.337 4.978 4.640 0.000 0.000 0.291 159 D C 0.591 176.888 176.300 -0.004 0.000 1.218 159 D CA 0.958 54.953 54.000 -0.009 0.000 1.029 159 D CB -0.226 40.564 40.800 -0.018 0.000 1.207 159 D HN 0.620 nan 8.370 nan 0.000 0.437 160 D N 0.000 120.399 120.400 -0.002 0.000 6.856 160 D HA 0.000 4.640 4.640 0.000 0.000 0.175 160 D CA 0.000 54.000 54.000 0.000 0.000 0.868 160 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 160 D HN 0.000 nan 8.370 nan 0.000 0.683