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 1ith_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLTAAQIKAI QDHWFLNIKG CLQAAADSIF FKYLTAYPGD LAFFHKFSSV DATA SEQUENCE PLYGLRSNPA YKAQTLTVIN YLDKVVDALG GNAGALMKAK VPSHDAMGIT DATA SEQUENCE PKHFGQLLKL VGGVFQEEFS ADPTTVAAWG DAAGVLVAAM K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.881 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 2 L N 1.937 123.134 121.223 -0.043 0.000 2.276 2 L HA 0.613 4.953 4.340 0.001 0.000 0.286 2 L C 1.277 178.119 176.870 -0.048 0.000 1.061 2 L CA -0.352 54.454 54.840 -0.056 0.000 0.807 2 L CB 1.187 43.199 42.059 -0.080 0.000 1.177 2 L HN 0.806 nan 8.230 nan 0.000 0.429 3 T N -0.469 114.058 114.554 -0.044 0.000 2.944 3 T HA 0.598 4.948 4.350 0.001 0.000 0.284 3 T C 1.202 175.877 174.700 -0.041 0.000 1.010 3 T CA -0.256 61.822 62.100 -0.036 0.000 1.025 3 T CB 1.448 70.301 68.868 -0.025 0.000 1.079 3 T HN 0.534 nan 8.240 nan 0.000 0.516 4 A N 0.671 123.470 122.820 -0.035 0.000 2.076 4 A HA 0.153 4.473 4.320 0.001 0.000 0.220 4 A C 2.459 180.024 177.584 -0.032 0.000 1.160 4 A CA 1.793 53.808 52.037 -0.036 0.000 0.653 4 A CB -1.430 17.553 19.000 -0.029 0.000 0.801 4 A HN 1.184 nan 8.150 nan 0.000 0.455 5 A N -0.788 122.017 122.820 -0.024 0.000 1.872 5 A HA -0.159 4.162 4.320 0.001 0.000 0.214 5 A C 2.110 179.681 177.584 -0.021 0.000 1.187 5 A CA 1.453 53.481 52.037 -0.015 0.000 0.614 5 A CB -0.544 18.452 19.000 -0.008 0.000 0.826 5 A HN 0.609 nan 8.150 nan 0.000 0.442 6 Q N -0.415 119.364 119.800 -0.035 0.000 2.061 6 Q HA -0.162 4.179 4.340 0.001 0.000 0.204 6 Q C 2.036 177.983 176.000 -0.088 0.000 0.984 6 Q CA 1.741 57.511 55.803 -0.057 0.000 0.846 6 Q CB -0.388 28.310 28.738 -0.067 0.000 0.902 6 Q HN 0.749 nan 8.270 nan 0.000 0.421 7 I N 0.548 121.063 120.570 -0.092 0.000 2.361 7 I HA -0.257 3.913 4.170 0.001 0.000 0.251 7 I C 2.496 178.573 176.117 -0.067 0.000 1.133 7 I CA 0.996 62.231 61.300 -0.108 0.000 1.413 7 I CB -0.263 37.678 38.000 -0.097 0.000 1.073 7 I HN 0.148 nan 8.210 nan 0.000 0.424 8 K N 1.235 121.616 120.400 -0.033 0.000 2.062 8 K HA -0.102 4.218 4.320 0.001 0.000 0.205 8 K C 2.272 178.894 176.600 0.036 0.000 1.051 8 K CA 1.179 57.466 56.287 -0.001 0.000 0.941 8 K CB -0.022 32.480 32.500 0.004 0.000 0.719 8 K HN 0.262 nan 8.250 nan 0.000 0.440 9 A N 1.818 124.655 122.820 0.029 0.000 1.859 9 A HA -0.202 4.119 4.320 0.001 0.000 0.217 9 A C 2.110 179.763 177.584 0.115 0.000 1.198 9 A CA 1.689 53.767 52.037 0.068 0.000 0.629 9 A CB -0.721 18.301 19.000 0.037 0.000 0.830 9 A HN 0.288 nan 8.150 nan 0.000 0.446 10 I N -0.767 119.818 120.570 0.026 0.000 2.099 10 I HA -0.348 3.822 4.170 0.001 0.000 0.239 10 I C 2.892 179.135 176.117 0.210 0.000 1.066 10 I CA 1.920 63.244 61.300 0.040 0.000 1.324 10 I CB -0.602 37.206 38.000 -0.321 0.000 1.037 10 I HN 0.443 nan 8.210 nan 0.000 0.401 11 Q N 0.395 120.253 119.800 0.096 0.000 2.096 11 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 11 Q C 1.858 178.014 176.000 0.260 0.000 0.982 11 Q CA 1.659 57.551 55.803 0.148 0.000 0.850 11 Q CB -0.118 28.642 28.738 0.038 0.000 0.901 11 Q HN 0.499 nan 8.270 nan 0.000 0.422 12 D N -0.586 119.945 120.400 0.218 0.000 2.117 12 D HA -0.166 4.474 4.640 0.001 0.000 0.198 12 D C 1.772 178.252 176.300 0.300 0.000 0.982 12 D CA 1.007 55.149 54.000 0.236 0.000 0.828 12 D CB -0.291 40.612 40.800 0.171 0.000 0.967 12 D HN 0.355 nan 8.370 nan 0.000 0.464 13 H N -0.263 118.955 119.070 0.246 0.000 2.357 13 H HA -0.145 4.411 4.556 0.000 0.000 0.301 13 H C 2.106 177.579 175.328 0.243 0.000 1.082 13 H CA 1.126 57.316 56.048 0.236 0.000 1.342 13 H CB -0.428 29.503 29.762 0.281 0.000 1.389 13 H HN 0.290 nan 8.280 nan 0.000 0.511 14 W N 0.841 122.264 121.300 0.204 0.000 2.358 14 W HA -0.253 4.407 4.660 0.001 0.000 0.303 14 W C 2.106 178.650 176.519 0.041 0.000 1.208 14 W CA 1.267 58.694 57.345 0.135 0.000 1.274 14 W CB -0.857 28.759 29.460 0.259 0.000 1.138 14 W HN 0.184 nan 8.180 nan 0.000 0.515 15 F N 0.829 120.897 119.950 0.196 0.000 2.171 15 F HA -0.199 4.328 4.527 0.000 0.000 0.300 15 F C 2.152 177.921 175.800 -0.052 0.000 1.090 15 F CA 1.525 59.572 58.000 0.078 0.000 1.293 15 F CB -0.850 38.207 39.000 0.095 0.000 1.013 15 F HN -0.247 nan 8.300 nan 0.000 0.486 16 L N 0.344 121.498 121.223 -0.115 0.000 2.044 16 L HA -0.150 4.190 4.340 0.001 0.000 0.205 16 L C 1.844 178.514 176.870 -0.333 0.000 1.075 16 L CA 1.812 56.517 54.840 -0.225 0.000 0.747 16 L CB -0.592 41.406 42.059 -0.103 0.000 0.903 16 L HN 0.166 nan 8.230 nan 0.000 0.435 17 N N -2.129 116.293 118.700 -0.462 0.000 2.210 17 N HA 0.132 4.872 4.740 0.001 0.000 0.203 17 N C 1.182 176.408 175.510 -0.473 0.000 1.175 17 N CA 0.249 53.053 53.050 -0.409 0.000 0.894 17 N CB 1.380 39.615 38.487 -0.420 0.000 1.041 17 N HN 0.167 nan 8.380 nan 0.000 0.506 18 I N 0.793 120.946 120.570 -0.695 0.000 3.136 18 I HA 0.054 4.225 4.170 0.001 0.000 0.262 18 I C 2.188 177.874 176.117 -0.719 0.000 1.132 18 I CA 0.628 61.359 61.300 -0.948 0.000 1.450 18 I CB -0.917 36.112 38.000 -1.619 0.000 1.315 18 I HN -0.166 nan 8.210 nan 0.000 0.460 19 K N 1.966 122.004 120.400 -0.603 0.000 2.074 19 K HA -0.111 4.210 4.320 0.001 0.000 0.209 19 K C 1.948 178.405 176.600 -0.237 0.000 1.048 19 K CA 1.813 57.919 56.287 -0.301 0.000 0.926 19 K CB -0.917 31.518 32.500 -0.108 0.000 0.713 19 K HN 0.323 nan 8.250 nan 0.000 0.444 20 G N -0.970 107.660 108.800 -0.283 0.000 2.509 20 G HA2 -0.136 3.824 3.960 0.001 0.000 0.218 20 G HA3 -0.136 3.824 3.960 0.001 0.000 0.218 20 G C 0.404 175.212 174.900 -0.154 0.000 1.124 20 G CA 0.888 45.865 45.100 -0.206 0.000 0.776 20 G HN 0.491 nan 8.290 nan 0.000 0.547 21 C N -0.723 118.468 119.300 -0.183 0.000 3.482 21 C HA 0.616 5.076 4.460 0.001 0.000 0.208 21 C C 1.518 176.397 174.990 -0.185 0.000 1.306 21 C CA -1.200 57.740 59.018 -0.130 0.000 1.254 21 C CB -0.879 26.818 27.740 -0.071 0.000 1.832 21 C HN 0.142 nan 8.230 nan 0.000 0.554 22 L N 0.308 121.434 121.223 -0.163 0.000 2.083 22 L HA -0.163 4.178 4.340 0.001 0.000 0.209 22 L C 2.955 179.760 176.870 -0.108 0.000 1.083 22 L CA 1.698 56.440 54.840 -0.163 0.000 0.752 22 L CB -0.296 41.728 42.059 -0.058 0.000 0.899 22 L HN 0.673 nan 8.230 nan 0.000 0.433 23 Q N 0.224 119.990 119.800 -0.057 0.000 2.124 23 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 23 Q C 2.170 178.172 176.000 0.004 0.000 0.977 23 Q CA 2.074 57.864 55.803 -0.021 0.000 0.850 23 Q CB -0.189 28.544 28.738 -0.008 0.000 0.901 23 Q HN 0.456 nan 8.270 nan 0.000 0.429 24 A N -0.127 122.698 122.820 0.009 0.000 1.897 24 A HA 0.053 4.373 4.320 0.001 0.000 0.215 24 A C 2.242 179.905 177.584 0.131 0.000 1.181 24 A CA 1.590 53.700 52.037 0.122 0.000 0.620 24 A CB -1.014 18.131 19.000 0.242 0.000 0.821 24 A HN 0.477 nan 8.150 nan 0.000 0.443 25 A N -0.031 122.639 122.820 -0.250 0.000 1.898 25 A HA 0.196 4.516 4.320 0.001 0.000 0.216 25 A C 2.502 180.028 177.584 -0.098 0.000 1.181 25 A CA 2.000 53.674 52.037 -0.604 0.000 0.620 25 A CB -1.012 17.421 19.000 -0.945 0.000 0.819 25 A HN 0.978 nan 8.150 nan 0.000 0.442 26 A N 0.294 123.101 122.820 -0.021 0.000 1.858 26 A HA -0.200 4.121 4.320 0.001 0.000 0.216 26 A C 1.778 179.476 177.584 0.191 0.000 1.190 26 A CA 1.946 54.046 52.037 0.106 0.000 0.617 26 A CB -0.729 18.307 19.000 0.060 0.000 0.827 26 A HN 0.450 nan 8.150 nan 0.000 0.443 27 D N -0.013 120.489 120.400 0.169 0.000 2.116 27 D HA -0.101 4.539 4.640 0.001 0.000 0.193 27 D C 2.246 178.800 176.300 0.422 0.000 0.998 27 D CA 1.772 55.966 54.000 0.325 0.000 0.836 27 D CB -0.415 40.561 40.800 0.294 0.000 0.951 27 D HN 0.392 nan 8.370 nan 0.000 0.449 28 S N -0.171 115.726 115.700 0.329 0.000 2.414 28 S HA 0.025 4.495 4.470 0.001 0.000 0.227 28 S C 2.166 176.956 174.600 0.317 0.000 1.022 28 S CA 0.119 58.530 58.200 0.351 0.000 0.958 28 S CB 0.077 63.508 63.200 0.385 0.000 0.797 28 S HN 0.232 nan 8.310 nan 0.000 0.493 29 I N 0.316 121.020 120.570 0.224 0.000 2.179 29 I HA -0.172 3.998 4.170 0.001 0.000 0.242 29 I C 1.821 177.947 176.117 0.015 0.000 1.088 29 I CA 1.412 62.746 61.300 0.057 0.000 1.357 29 I CB -0.268 37.702 38.000 -0.050 0.000 1.051 29 I HN 0.208 nan 8.210 nan 0.000 0.409 30 F N -0.348 119.713 119.950 0.184 0.000 2.259 30 F HA -0.173 4.355 4.527 0.001 0.000 0.298 30 F C 2.181 178.171 175.800 0.317 0.000 1.088 30 F CA 1.297 59.423 58.000 0.210 0.000 1.358 30 F CB -0.461 38.572 39.000 0.055 0.000 1.040 30 F HN -0.058 nan 8.300 nan 0.000 0.505 31 F N 1.102 121.293 119.950 0.402 0.000 2.102 31 F HA -0.238 4.289 4.527 0.000 0.000 0.298 31 F C 2.504 178.411 175.800 0.177 0.000 1.105 31 F CA 1.748 59.897 58.000 0.249 0.000 1.239 31 F CB -0.343 38.757 39.000 0.167 0.000 0.991 31 F HN -0.218 nan 8.300 nan 0.000 0.474 32 K N -0.493 120.071 120.400 0.274 0.000 2.103 32 K HA -0.272 4.048 4.320 0.001 0.000 0.207 32 K C 2.032 178.675 176.600 0.071 0.000 1.048 32 K CA 1.786 58.157 56.287 0.139 0.000 0.930 32 K CB -1.059 31.522 32.500 0.135 0.000 0.716 32 K HN 0.450 nan 8.250 nan 0.000 0.444 33 Y N -0.150 120.166 120.300 0.026 0.000 2.114 33 Y HA -0.169 4.382 4.550 0.001 0.000 0.284 33 Y C 1.647 177.641 175.900 0.158 0.000 1.143 33 Y CA 1.633 59.801 58.100 0.113 0.000 1.135 33 Y CB -0.281 38.182 38.460 0.004 0.000 0.980 33 Y HN 0.043 nan 8.280 nan 0.000 0.499 34 L N -0.189 121.172 121.223 0.229 0.000 2.275 34 L HA -0.147 4.193 4.340 0.001 0.000 0.215 34 L C 2.278 179.061 176.870 -0.144 0.000 1.119 34 L CA 1.981 56.883 54.840 0.105 0.000 0.790 34 L CB -1.171 40.969 42.059 0.134 0.000 0.919 34 L HN 0.288 nan 8.230 nan 0.000 0.443 35 T N -0.992 113.400 114.554 -0.270 0.000 2.812 35 T HA -0.071 4.280 4.350 0.001 0.000 0.264 35 T C 1.904 176.470 174.700 -0.223 0.000 1.042 35 T CA 1.147 63.097 62.100 -0.249 0.000 1.140 35 T CB -0.170 68.569 68.868 -0.215 0.000 0.870 35 T HN 0.389 nan 8.240 nan 0.000 0.445 36 A N 0.341 122.977 122.820 -0.307 0.000 1.968 36 A HA 0.072 4.393 4.320 0.001 0.000 0.217 36 A C 0.490 177.628 177.584 -0.744 0.000 1.169 36 A CA 0.848 52.552 52.037 -0.555 0.000 0.638 36 A CB -0.366 18.188 19.000 -0.745 0.000 0.812 36 A HN 0.586 nan 8.150 nan 0.000 0.446 37 Y N -0.482 119.651 120.300 -0.280 0.000 2.562 37 Y HA 0.278 4.828 4.550 0.001 0.000 0.363 37 Y C -1.746 174.100 175.900 -0.089 0.000 0.991 37 Y CA -2.383 55.574 58.100 -0.238 0.000 1.121 37 Y CB 0.690 38.846 38.460 -0.506 0.000 1.159 37 Y HN 0.234 nan 8.280 nan 0.000 0.651 38 P HA -0.107 nan 4.420 nan 0.000 0.221 38 P C 1.604 178.957 177.300 0.089 0.000 1.150 38 P CA 1.439 64.562 63.100 0.039 0.000 0.800 38 P CB 0.409 32.102 31.700 -0.011 0.000 0.787 39 G N 0.583 109.437 108.800 0.090 0.000 2.443 39 G HA2 -0.193 3.767 3.960 0.001 0.000 0.219 39 G HA3 -0.193 3.767 3.960 0.001 0.000 0.219 39 G C 0.966 175.909 174.900 0.071 0.000 1.131 39 G CA 0.484 45.621 45.100 0.062 0.000 0.775 39 G HN 0.173 nan 8.290 nan 0.000 0.547 40 D N -0.062 120.472 120.400 0.224 0.000 2.371 40 D HA -0.032 4.608 4.640 0.001 0.000 0.221 40 D C 2.156 178.726 176.300 0.450 0.000 0.986 40 D CA -0.050 54.166 54.000 0.360 0.000 0.899 40 D CB 0.037 41.295 40.800 0.765 0.000 0.902 40 D HN 0.255 nan 8.370 nan 0.000 0.530 41 L N 0.772 122.207 121.223 0.353 0.000 2.187 41 L HA -0.096 4.244 4.340 0.001 0.000 0.213 41 L C 2.000 179.011 176.870 0.235 0.000 1.100 41 L CA 1.250 56.312 54.840 0.371 0.000 0.765 41 L CB -0.596 41.602 42.059 0.231 0.000 0.904 41 L HN 0.003 nan 8.230 nan 0.000 0.437 42 A N -0.892 121.958 122.820 0.051 0.000 1.933 42 A HA -0.207 4.114 4.320 0.001 0.000 0.218 42 A C 2.010 179.597 177.584 0.005 0.000 1.175 42 A CA 1.755 53.771 52.037 -0.035 0.000 0.628 42 A CB -1.028 17.870 19.000 -0.170 0.000 0.814 42 A HN 0.457 nan 8.150 nan 0.000 0.444 43 F N -1.006 118.950 119.950 0.009 0.000 2.250 43 F HA -0.064 4.463 4.527 0.000 0.000 0.301 43 F C 0.566 176.031 175.800 -0.558 0.000 1.077 43 F CA 0.593 58.415 58.000 -0.297 0.000 1.348 43 F CB -0.638 38.047 39.000 -0.524 0.000 1.040 43 F HN 0.156 nan 8.300 nan 0.000 0.509 44 F N -0.148 119.729 119.950 -0.122 0.000 2.573 44 F HA 0.185 4.712 4.527 0.001 0.000 0.349 44 F C 1.487 177.039 175.800 -0.412 0.000 1.213 44 F CA -0.391 57.312 58.000 -0.494 0.000 1.300 44 F CB -0.978 37.420 39.000 -1.003 0.000 1.661 44 F HN 0.112 nan 8.300 nan 0.000 0.616 45 H N 0.822 119.778 119.070 -0.190 0.000 2.460 45 H HA -0.142 4.414 4.556 0.001 0.000 0.297 45 H C 1.862 177.135 175.328 -0.090 0.000 1.103 45 H CA 0.954 56.931 56.048 -0.118 0.000 1.292 45 H CB 0.303 30.012 29.762 -0.087 0.000 1.376 45 H HN 0.300 nan 8.280 nan 0.000 0.531 46 K N 1.083 121.488 120.400 0.009 0.000 2.505 46 K HA -0.030 4.290 4.320 0.001 0.000 0.192 46 K C 0.005 176.721 176.600 0.193 0.000 1.025 46 K CA 0.363 56.702 56.287 0.086 0.000 1.086 46 K CB -0.253 32.313 32.500 0.109 0.000 0.840 46 K HN 0.529 nan 8.250 nan 0.000 0.514 47 F N -1.660 118.380 119.950 0.151 0.000 2.988 47 F HA 0.314 4.841 4.527 0.001 0.000 0.333 47 F C 0.685 176.552 175.800 0.112 0.000 1.243 47 F CA -0.389 57.680 58.000 0.116 0.000 1.041 47 F CB -0.451 38.623 39.000 0.124 0.000 1.354 47 F HN -0.063 nan 8.300 nan 0.000 0.505 48 S N -0.984 114.773 115.700 0.096 0.000 2.547 48 S HA -0.051 4.420 4.470 0.001 0.000 0.235 48 S C 1.284 175.932 174.600 0.081 0.000 0.980 48 S CA 1.029 59.287 58.200 0.098 0.000 0.941 48 S CB -0.456 62.782 63.200 0.063 0.000 0.763 48 S HN 0.350 nan 8.310 nan 0.000 0.532 49 S N 0.557 116.304 115.700 0.079 0.000 2.539 49 S HA 0.302 4.772 4.470 0.001 0.000 0.221 49 S C 0.314 174.930 174.600 0.027 0.000 0.987 49 S CA -0.399 57.825 58.200 0.040 0.000 0.929 49 S CB 0.306 63.522 63.200 0.027 0.000 0.832 49 S HN 0.347 nan 8.310 nan 0.000 0.492 50 V N 5.200 125.147 119.914 0.055 0.000 2.583 50 V HA 0.247 4.367 4.120 0.001 0.000 0.287 50 V C -1.933 174.111 176.094 -0.083 0.000 1.051 50 V CA -1.869 60.421 62.300 -0.016 0.000 1.010 50 V CB 0.450 32.285 31.823 0.020 0.000 0.988 50 V HN 0.199 nan 8.190 nan 0.000 0.478 51 P HA 0.233 nan 4.420 nan 0.000 0.274 51 P C 1.063 178.150 177.300 -0.356 0.000 1.231 51 P CA -0.411 62.489 63.100 -0.333 0.000 0.790 51 P CB 1.175 32.520 31.700 -0.592 0.000 0.951 52 L N 1.540 122.652 121.223 -0.186 0.000 2.064 52 L HA -0.279 4.061 4.340 0.001 0.000 0.216 52 L C 2.578 179.514 176.870 0.110 0.000 1.077 52 L CA 2.111 56.913 54.840 -0.063 0.000 0.766 52 L CB -1.338 40.707 42.059 -0.022 0.000 0.890 52 L HN 0.510 nan 8.230 nan 0.000 0.435 53 Y N -1.415 118.962 120.300 0.129 0.000 2.574 53 Y HA 0.084 4.635 4.550 0.001 0.000 0.294 53 Y C 1.998 177.918 175.900 0.032 0.000 1.142 53 Y CA 0.548 58.712 58.100 0.107 0.000 1.314 53 Y CB -1.096 37.397 38.460 0.055 0.000 0.991 53 Y HN -0.010 nan 8.280 nan 0.000 0.555 54 G N 0.310 109.008 108.800 -0.171 0.000 3.020 54 G HA2 0.120 4.081 3.960 0.001 0.000 0.217 54 G HA3 0.120 4.081 3.960 0.001 0.000 0.217 54 G C 1.284 176.101 174.900 -0.137 0.000 1.144 54 G CA 0.074 45.108 45.100 -0.111 0.000 0.760 54 G HN 0.423 nan 8.290 nan 0.000 0.548 55 L N -0.024 121.080 121.223 -0.198 0.000 2.027 55 L HA -0.013 4.327 4.340 0.001 0.000 0.206 55 L C 2.955 179.510 176.870 -0.525 0.000 1.074 55 L CA 0.865 55.424 54.840 -0.467 0.000 0.745 55 L CB -0.340 41.277 42.059 -0.737 0.000 0.898 55 L HN 0.108 nan 8.230 nan 0.000 0.433 56 R N -0.665 119.632 120.500 -0.339 0.000 2.249 56 R HA -0.147 4.194 4.340 0.001 0.000 0.230 56 R C 2.391 178.658 176.300 -0.055 0.000 1.121 56 R CA 1.357 57.361 56.100 -0.161 0.000 0.997 56 R CB -0.267 29.930 30.300 -0.173 0.000 0.867 56 R HN 0.237 nan 8.270 nan 0.000 0.465 57 S N 0.241 115.895 115.700 -0.077 0.000 2.503 57 S HA 0.012 4.482 4.470 0.001 0.000 0.215 57 S C 0.651 175.238 174.600 -0.021 0.000 1.003 57 S CA -0.474 57.705 58.200 -0.034 0.000 0.910 57 S CB 0.034 63.216 63.200 -0.030 0.000 0.790 57 S HN 0.221 nan 8.310 nan 0.000 0.514 58 N N 2.121 120.794 118.700 -0.045 0.000 2.431 58 N HA 0.119 4.859 4.740 0.001 0.000 0.265 58 N C -2.152 173.366 175.510 0.013 0.000 1.184 58 N CA -1.269 51.767 53.050 -0.022 0.000 0.943 58 N CB 1.452 39.899 38.487 -0.067 0.000 1.080 58 N HN 0.110 nan 8.380 nan 0.000 0.477 59 P HA -0.114 nan 4.420 nan 0.000 0.217 59 P C 0.662 177.981 177.300 0.033 0.000 1.148 59 P CA 1.275 64.391 63.100 0.027 0.000 0.828 59 P CB 0.275 31.993 31.700 0.029 0.000 0.783 60 A N -1.988 120.872 122.820 0.067 0.000 1.970 60 A HA -0.157 4.164 4.320 0.001 0.000 0.216 60 A C 2.166 179.783 177.584 0.055 0.000 1.170 60 A CA 0.810 52.925 52.037 0.130 0.000 0.645 60 A CB -1.695 17.459 19.000 0.255 0.000 0.816 60 A HN 0.130 nan 8.150 nan 0.000 0.447 61 Y N 1.196 121.256 120.300 -0.400 0.000 2.097 61 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 61 Y C 2.175 177.827 175.900 -0.414 0.000 1.152 61 Y CA 2.431 59.965 58.100 -0.944 0.000 1.136 61 Y CB -0.216 37.689 38.460 -0.926 0.000 0.975 61 Y HN 0.253 nan 8.280 nan 0.000 0.498 62 K N -0.216 120.071 120.400 -0.190 0.000 2.147 62 K HA -0.119 4.202 4.320 0.001 0.000 0.205 62 K C 2.329 178.841 176.600 -0.147 0.000 1.049 62 K CA 0.937 57.131 56.287 -0.155 0.000 0.936 62 K CB -0.340 32.153 32.500 -0.013 0.000 0.722 62 K HN 0.422 nan 8.250 nan 0.000 0.446 63 A N 1.291 124.057 122.820 -0.091 0.000 1.873 63 A HA -0.247 4.073 4.320 0.001 0.000 0.215 63 A C 2.191 179.730 177.584 -0.074 0.000 1.186 63 A CA 1.601 53.610 52.037 -0.047 0.000 0.616 63 A CB -0.508 18.494 19.000 0.003 0.000 0.823 63 A HN 0.223 nan 8.150 nan 0.000 0.442 64 Q N -0.689 119.050 119.800 -0.102 0.000 2.020 64 Q HA -0.137 4.203 4.340 0.001 0.000 0.202 64 Q C 2.159 177.997 176.000 -0.269 0.000 0.982 64 Q CA 2.650 58.381 55.803 -0.119 0.000 0.838 64 Q CB -1.058 27.683 28.738 0.005 0.000 0.899 64 Q HN 0.512 nan 8.270 nan 0.000 0.423 65 T N 0.192 114.458 114.554 -0.480 0.000 2.665 65 T HA -0.170 4.181 4.350 0.001 0.000 0.268 65 T C 1.574 176.204 174.700 -0.117 0.000 1.035 65 T CA 1.478 63.323 62.100 -0.425 0.000 1.151 65 T CB -0.427 68.049 68.868 -0.654 0.000 0.862 65 T HN 0.286 nan 8.240 nan 0.000 0.438 66 L N 0.672 121.840 121.223 -0.091 0.000 2.093 66 L HA -0.017 4.324 4.340 0.001 0.000 0.208 66 L C 2.554 179.446 176.870 0.037 0.000 1.085 66 L CA 1.786 56.622 54.840 -0.006 0.000 0.755 66 L CB -0.943 41.108 42.059 -0.013 0.000 0.904 66 L HN 0.231 nan 8.230 nan 0.000 0.435 67 T N -1.304 113.259 114.554 0.016 0.000 2.759 67 T HA -0.165 4.186 4.350 0.001 0.000 0.269 67 T C 1.927 176.691 174.700 0.107 0.000 1.042 67 T CA 1.588 63.720 62.100 0.053 0.000 1.140 67 T CB -0.381 68.498 68.868 0.018 0.000 0.864 67 T HN 0.208 nan 8.240 nan 0.000 0.455 68 V N 0.981 120.954 119.914 0.098 0.000 2.270 68 V HA -0.062 4.058 4.120 0.001 0.000 0.245 68 V C 2.309 178.566 176.094 0.271 0.000 1.043 68 V CA 1.236 63.654 62.300 0.197 0.000 1.014 68 V CB -0.539 31.443 31.823 0.265 0.000 0.645 68 V HN 0.346 nan 8.190 nan 0.000 0.447 69 I N 0.936 121.653 120.570 0.245 0.000 2.493 69 I HA -0.196 3.974 4.170 0.001 0.000 0.254 69 I C 2.165 178.459 176.117 0.296 0.000 1.160 69 I CA 1.509 62.986 61.300 0.295 0.000 1.445 69 I CB -0.418 37.711 38.000 0.214 0.000 1.086 69 I HN 0.399 nan 8.210 nan 0.000 0.433 70 N N -0.467 118.368 118.700 0.225 0.000 2.120 70 N HA -0.310 4.430 4.740 0.001 0.000 0.188 70 N C 2.002 177.647 175.510 0.224 0.000 1.024 70 N CA 1.781 54.950 53.050 0.199 0.000 0.852 70 N CB -0.427 38.152 38.487 0.153 0.000 1.003 70 N HN 0.482 nan 8.380 nan 0.000 0.424 71 Y N 0.026 120.401 120.300 0.125 0.000 2.163 71 Y HA -0.017 4.534 4.550 0.000 0.000 0.288 71 Y C 1.999 177.964 175.900 0.108 0.000 1.136 71 Y CA 1.039 59.203 58.100 0.107 0.000 1.147 71 Y CB -0.543 37.982 38.460 0.108 0.000 0.987 71 Y HN 0.106 nan 8.280 nan 0.000 0.509 72 L N 0.784 122.162 121.223 0.258 0.000 2.127 72 L HA -0.236 4.105 4.340 0.001 0.000 0.211 72 L C 1.993 178.867 176.870 0.007 0.000 1.089 72 L CA 2.302 57.243 54.840 0.170 0.000 0.757 72 L CB -1.051 41.199 42.059 0.318 0.000 0.899 72 L HN 0.361 nan 8.230 nan 0.000 0.434 73 D N -0.739 119.747 120.400 0.144 0.000 2.104 73 D HA -0.231 4.410 4.640 0.001 0.000 0.194 73 D C 2.100 178.341 176.300 -0.098 0.000 0.994 73 D CA 1.594 55.663 54.000 0.115 0.000 0.830 73 D CB 0.061 41.058 40.800 0.327 0.000 0.959 73 D HN 0.288 nan 8.370 nan 0.000 0.452 74 K N -0.274 120.064 120.400 -0.104 0.000 2.148 74 K HA -0.073 4.247 4.320 0.001 0.000 0.204 74 K C 2.201 178.658 176.600 -0.239 0.000 1.050 74 K CA 1.198 57.378 56.287 -0.178 0.000 0.942 74 K CB -0.120 32.233 32.500 -0.246 0.000 0.724 74 K HN 0.244 nan 8.250 nan 0.000 0.446 75 V N -1.055 118.697 119.914 -0.270 0.000 2.871 75 V HA -0.100 4.020 4.120 0.001 0.000 0.256 75 V C 1.833 177.788 176.094 -0.232 0.000 1.082 75 V CA 1.080 63.248 62.300 -0.220 0.000 1.105 75 V CB -0.061 31.679 31.823 -0.138 0.000 0.713 75 V HN 0.004 nan 8.190 nan 0.000 0.473 76 V N 1.318 121.033 119.914 -0.332 0.000 2.307 76 V HA -0.195 3.925 4.120 0.001 0.000 0.245 76 V C 2.489 178.415 176.094 -0.280 0.000 1.045 76 V CA 2.629 64.675 62.300 -0.423 0.000 1.024 76 V CB -0.808 30.495 31.823 -0.867 0.000 0.651 76 V HN 0.558 nan 8.190 nan 0.000 0.449 77 D N 0.691 120.960 120.400 -0.219 0.000 2.190 77 D HA -0.138 4.503 4.640 0.001 0.000 0.200 77 D C 1.522 177.749 176.300 -0.120 0.000 0.992 77 D CA 1.629 55.549 54.000 -0.133 0.000 0.854 77 D CB -0.198 40.546 40.800 -0.092 0.000 0.936 77 D HN 0.493 nan 8.370 nan 0.000 0.462 78 A N -0.430 122.308 122.820 -0.136 0.000 2.708 78 A HA 0.288 4.608 4.320 0.001 0.000 0.293 78 A C 1.596 179.109 177.584 -0.118 0.000 1.303 78 A CA -0.266 51.703 52.037 -0.114 0.000 0.949 78 A CB -0.427 18.506 19.000 -0.111 0.000 1.121 78 A HN 0.130 nan 8.150 nan 0.000 0.542 79 L N -0.651 120.489 121.223 -0.139 0.000 2.141 79 L HA -0.034 4.307 4.340 0.001 0.000 0.209 79 L C 1.974 178.780 176.870 -0.106 0.000 1.094 79 L CA 1.187 55.943 54.840 -0.139 0.000 0.763 79 L CB 0.046 41.996 42.059 -0.182 0.000 0.908 79 L HN 0.544 nan 8.230 nan 0.000 0.437 80 G N -0.506 108.240 108.800 -0.090 0.000 3.860 80 G HA2 0.486 4.446 3.960 0.001 0.000 0.269 80 G HA3 0.486 4.446 3.960 0.001 0.000 0.269 80 G C 0.149 175.012 174.900 -0.062 0.000 1.112 80 G CA 0.448 45.506 45.100 -0.070 0.000 1.674 80 G HN 0.383 nan 8.290 nan 0.000 0.628 81 G N 1.015 109.777 108.800 -0.063 0.000 2.637 81 G HA2 0.136 4.096 3.960 0.001 0.000 0.112 81 G HA3 0.136 4.096 3.960 0.001 0.000 0.112 81 G C 0.253 175.120 174.900 -0.055 0.000 1.181 81 G CA -0.058 45.009 45.100 -0.055 0.000 1.150 81 G HN 0.317 nan 8.290 nan 0.000 0.561 82 N N 1.346 120.013 118.700 -0.056 0.000 2.327 82 N HA 0.345 5.085 4.740 0.001 0.000 0.231 82 N C 1.626 177.102 175.510 -0.057 0.000 1.130 82 N CA 0.953 53.973 53.050 -0.049 0.000 0.845 82 N CB 0.583 39.045 38.487 -0.041 0.000 1.073 82 N HN 0.637 nan 8.380 nan 0.000 0.496 83 A N 0.760 123.537 122.820 -0.072 0.000 1.958 83 A HA -0.093 4.227 4.320 0.001 0.000 0.221 83 A C 2.217 179.774 177.584 -0.046 0.000 1.178 83 A CA 1.926 53.917 52.037 -0.077 0.000 0.642 83 A CB -1.398 17.546 19.000 -0.093 0.000 0.816 83 A HN 0.446 nan 8.150 nan 0.000 0.453 84 G N -0.652 108.123 108.800 -0.043 0.000 2.480 84 G HA2 -0.035 3.926 3.960 0.001 0.000 0.216 84 G HA3 -0.035 3.926 3.960 0.001 0.000 0.216 84 G C 1.804 176.689 174.900 -0.026 0.000 1.200 84 G CA 1.666 46.745 45.100 -0.035 0.000 0.782 84 G HN 0.928 nan 8.290 nan 0.000 0.554 85 A N 0.333 123.139 122.820 -0.023 0.000 1.972 85 A HA 0.089 4.409 4.320 0.001 0.000 0.219 85 A C 2.446 180.041 177.584 0.018 0.000 1.169 85 A CA 1.375 53.406 52.037 -0.010 0.000 0.635 85 A CB -0.349 18.644 19.000 -0.012 0.000 0.810 85 A HN 0.378 nan 8.150 nan 0.000 0.446 86 L N -1.324 119.913 121.223 0.023 0.000 2.156 86 L HA -0.135 4.205 4.340 0.001 0.000 0.208 86 L C 2.779 179.770 176.870 0.202 0.000 1.095 86 L CA 0.663 55.560 54.840 0.095 0.000 0.770 86 L CB -0.480 41.549 42.059 -0.050 0.000 0.914 86 L HN 0.317 nan 8.230 nan 0.000 0.439 87 M N -0.033 119.629 119.600 0.103 0.000 2.077 87 M HA -0.196 4.284 4.480 0.001 0.000 0.261 87 M C 2.303 178.578 176.300 -0.042 0.000 1.070 87 M CA 1.668 57.014 55.300 0.076 0.000 1.125 87 M CB -0.811 31.796 32.600 0.011 0.000 1.339 87 M HN 0.139 nan 8.290 nan 0.000 0.409 88 K N 0.168 120.531 120.400 -0.062 0.000 2.147 88 K HA -0.059 4.262 4.320 0.001 0.000 0.205 88 K C 1.741 178.304 176.600 -0.062 0.000 1.049 88 K CA 1.172 57.399 56.287 -0.100 0.000 0.936 88 K CB -0.031 32.425 32.500 -0.073 0.000 0.722 88 K HN 0.272 nan 8.250 nan 0.000 0.446 89 A N 0.885 123.707 122.820 0.003 0.000 2.234 89 A HA -0.129 4.192 4.320 0.001 0.000 0.216 89 A C 1.516 179.105 177.584 0.008 0.000 1.167 89 A CA 1.299 53.351 52.037 0.026 0.000 0.698 89 A CB -0.085 18.970 19.000 0.092 0.000 0.779 89 A HN 0.128 nan 8.150 nan 0.000 0.475 90 K N -1.120 119.264 120.400 -0.027 0.000 2.360 90 K HA 0.217 4.537 4.320 0.001 0.000 0.196 90 K C 1.643 178.238 176.600 -0.008 0.000 1.049 90 K CA 0.369 56.647 56.287 -0.014 0.000 1.049 90 K CB 0.016 32.492 32.500 -0.040 0.000 0.881 90 K HN 0.312 nan 8.250 nan 0.000 0.542 91 V N 3.064 122.890 119.914 -0.147 0.000 2.261 91 V HA -0.163 3.957 4.120 0.001 0.000 0.246 91 V C -0.749 175.331 176.094 -0.023 0.000 1.047 91 V CA 2.025 64.219 62.300 -0.176 0.000 1.015 91 V CB -1.046 30.631 31.823 -0.242 0.000 0.642 91 V HN 0.165 nan 8.190 nan 0.000 0.446 92 P HA -0.163 nan 4.420 nan 0.000 0.215 92 P C 1.960 179.269 177.300 0.015 0.000 1.153 92 P CA 2.384 65.482 63.100 -0.004 0.000 0.853 92 P CB -0.266 31.426 31.700 -0.013 0.000 0.788 93 S N -0.803 114.917 115.700 0.033 0.000 2.382 93 S HA -0.201 4.270 4.470 0.001 0.000 0.228 93 S C 1.875 176.451 174.600 -0.040 0.000 1.027 93 S CA 1.237 59.432 58.200 -0.008 0.000 0.991 93 S CB -1.682 61.499 63.200 -0.032 0.000 0.823 93 S HN 0.216 nan 8.310 nan 0.000 0.469 94 H N 1.092 120.132 119.070 -0.050 0.000 2.470 94 H HA 0.181 4.738 4.556 0.001 0.000 0.289 94 H C 1.914 177.186 175.328 -0.092 0.000 1.033 94 H CA 1.235 57.238 56.048 -0.074 0.000 1.331 94 H CB -0.460 29.351 29.762 0.083 0.000 1.414 94 H HN 0.538 nan 8.280 nan 0.000 0.545 95 D N 0.231 120.670 120.400 0.066 0.000 2.117 95 D HA -0.095 4.546 4.640 0.001 0.000 0.198 95 D C 2.207 178.494 176.300 -0.021 0.000 0.982 95 D CA 1.086 55.094 54.000 0.014 0.000 0.828 95 D CB -0.105 40.698 40.800 0.005 0.000 0.967 95 D HN 0.338 nan 8.370 nan 0.000 0.464 96 A N -0.165 122.635 122.820 -0.033 0.000 2.076 96 A HA -0.118 4.203 4.320 0.001 0.000 0.220 96 A C 2.038 179.585 177.584 -0.063 0.000 1.160 96 A CA 1.184 53.195 52.037 -0.044 0.000 0.653 96 A CB -0.529 18.441 19.000 -0.051 0.000 0.801 96 A HN 0.373 nan 8.150 nan 0.000 0.455 97 M N -1.958 117.577 119.600 -0.109 0.000 2.428 97 M HA 0.232 4.712 4.480 0.001 0.000 0.239 97 M C 1.284 177.514 176.300 -0.117 0.000 1.121 97 M CA 0.715 55.930 55.300 -0.141 0.000 1.019 97 M CB 0.534 32.966 32.600 -0.281 0.000 1.485 97 M HN 0.578 nan 8.290 nan 0.000 0.484 98 G N 1.872 110.615 108.800 -0.095 0.000 2.157 98 G HA2 -0.219 3.742 3.960 0.001 0.000 0.239 98 G HA3 -0.219 3.742 3.960 0.001 0.000 0.239 98 G C 0.022 174.797 174.900 -0.209 0.000 0.982 98 G CA -0.420 44.651 45.100 -0.049 0.000 0.650 98 G HN 0.453 nan 8.290 nan 0.000 0.527 99 I N 2.973 123.333 120.570 -0.350 0.000 2.306 99 I HA 0.368 4.539 4.170 0.001 0.000 0.288 99 I C 1.161 177.291 176.117 0.022 0.000 1.036 99 I CA -0.077 60.944 61.300 -0.467 0.000 1.221 99 I CB 1.080 38.703 38.000 -0.628 0.000 1.385 99 I HN 0.275 nan 8.210 nan 0.000 0.472 100 T N 2.631 117.315 114.554 0.217 0.000 2.847 100 T HA 0.327 4.677 4.350 0.001 0.000 0.279 100 T C -1.794 173.077 174.700 0.285 0.000 0.984 100 T CA -1.871 60.364 62.100 0.225 0.000 0.988 100 T CB 1.240 70.224 68.868 0.193 0.000 1.040 100 T HN 0.196 nan 8.240 nan 0.000 0.528 101 P HA -0.186 nan 4.420 nan 0.000 0.218 101 P C 1.581 178.949 177.300 0.114 0.000 1.147 101 P CA 1.231 64.355 63.100 0.040 0.000 0.827 101 P CB 0.016 31.674 31.700 -0.070 0.000 0.778 102 K N -0.722 119.722 120.400 0.074 0.000 2.020 102 K HA -0.265 4.056 4.320 0.001 0.000 0.212 102 K C 1.966 178.524 176.600 -0.069 0.000 1.050 102 K CA 1.693 57.961 56.287 -0.030 0.000 0.929 102 K CB -0.626 31.807 32.500 -0.112 0.000 0.714 102 K HN 0.261 nan 8.250 nan 0.000 0.443 103 H N -0.698 118.426 119.070 0.089 0.000 2.319 103 H HA -0.135 4.421 4.556 0.001 0.000 0.299 103 H C 2.248 177.592 175.328 0.026 0.000 1.092 103 H CA 1.957 58.033 56.048 0.046 0.000 1.302 103 H CB -0.406 29.346 29.762 -0.016 0.000 1.373 103 H HN 0.237 nan 8.280 nan 0.000 0.497 104 F N 0.489 120.456 119.950 0.028 0.000 2.216 104 F HA -0.103 4.424 4.527 0.001 0.000 0.300 104 F C 2.761 178.551 175.800 -0.016 0.000 1.085 104 F CA 1.147 59.129 58.000 -0.029 0.000 1.326 104 F CB -0.708 38.258 39.000 -0.056 0.000 1.027 104 F HN 0.176 nan 8.300 nan 0.000 0.497 105 G N -0.944 107.963 108.800 0.178 0.000 2.402 105 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 105 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 105 G C 1.516 176.462 174.900 0.077 0.000 1.162 105 G CA 0.477 45.637 45.100 0.101 0.000 0.777 105 G HN 0.312 nan 8.290 nan 0.000 0.539 106 Q N -0.598 119.228 119.800 0.043 0.000 2.077 106 Q HA -0.082 4.258 4.340 0.001 0.000 0.206 106 Q C 2.494 178.616 176.000 0.203 0.000 0.989 106 Q CA 0.983 56.816 55.803 0.050 0.000 0.853 106 Q CB -0.293 28.301 28.738 -0.239 0.000 0.907 106 Q HN 0.348 nan 8.270 nan 0.000 0.418 107 L N 0.343 121.652 121.223 0.144 0.000 1.988 107 L HA -0.172 4.169 4.340 0.001 0.000 0.207 107 L C 2.159 179.002 176.870 -0.045 0.000 1.071 107 L CA 1.462 56.289 54.840 -0.022 0.000 0.744 107 L CB -0.773 41.106 42.059 -0.300 0.000 0.893 107 L HN 0.312 nan 8.230 nan 0.000 0.433 108 L N 0.263 121.489 121.223 0.005 0.000 2.079 108 L HA -0.213 4.127 4.340 0.001 0.000 0.210 108 L C 2.606 179.487 176.870 0.018 0.000 1.081 108 L CA 1.571 56.430 54.840 0.032 0.000 0.752 108 L CB -1.028 41.104 42.059 0.121 0.000 0.896 108 L HN 0.223 nan 8.230 nan 0.000 0.433 109 K N -1.099 119.328 120.400 0.044 0.000 2.217 109 K HA -0.031 4.289 4.320 0.001 0.000 0.202 109 K C 1.899 178.501 176.600 0.002 0.000 1.051 109 K CA 0.641 56.955 56.287 0.046 0.000 0.952 109 K CB -0.272 32.271 32.500 0.072 0.000 0.736 109 K HN 0.193 nan 8.250 nan 0.000 0.453 110 L N 0.356 121.570 121.223 -0.016 0.000 2.395 110 L HA -0.051 4.290 4.340 0.001 0.000 0.218 110 L C 2.066 178.821 176.870 -0.191 0.000 1.130 110 L CA 0.800 55.612 54.840 -0.047 0.000 0.826 110 L CB -0.476 41.590 42.059 0.013 0.000 0.941 110 L HN -0.178 nan 8.230 nan 0.000 0.451 111 V N -0.403 119.288 119.914 -0.371 0.000 2.343 111 V HA -0.206 3.914 4.120 0.001 0.000 0.247 111 V C 2.554 178.055 176.094 -0.988 0.000 1.051 111 V CA 1.843 63.640 62.300 -0.838 0.000 1.036 111 V CB -1.319 29.758 31.823 -1.244 0.000 0.654 111 V HN 0.543 nan 8.190 nan 0.000 0.451 112 G N 0.151 108.611 108.800 -0.567 0.000 2.476 112 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 112 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 112 G C 1.647 176.486 174.900 -0.102 0.000 1.164 112 G CA 1.085 46.038 45.100 -0.245 0.000 0.768 112 G HN 0.586 nan 8.290 nan 0.000 0.560 113 G N 0.323 109.077 108.800 -0.077 0.000 2.459 113 G HA2 -0.178 3.783 3.960 0.001 0.000 0.217 113 G HA3 -0.178 3.783 3.960 0.001 0.000 0.217 113 G C 1.805 176.735 174.900 0.050 0.000 1.183 113 G CA 1.379 46.479 45.100 0.001 0.000 0.776 113 G HN 0.347 nan 8.290 nan 0.000 0.552 114 V N 0.512 120.440 119.914 0.022 0.000 2.407 114 V HA -0.104 4.016 4.120 0.001 0.000 0.248 114 V C 2.546 178.900 176.094 0.433 0.000 1.055 114 V CA 1.309 63.718 62.300 0.181 0.000 1.049 114 V CB -0.592 31.321 31.823 0.150 0.000 0.662 114 V HN 0.252 nan 8.190 nan 0.000 0.455 115 F N 0.277 120.285 119.950 0.097 0.000 2.259 115 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 115 F C 2.506 178.395 175.800 0.148 0.000 1.088 115 F CA 1.239 59.353 58.000 0.191 0.000 1.358 115 F CB -1.024 37.995 39.000 0.033 0.000 1.040 115 F HN 0.224 nan 8.300 nan 0.000 0.505 116 Q N 0.443 120.397 119.800 0.257 0.000 2.050 116 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 116 Q C 1.903 177.968 176.000 0.109 0.000 0.980 116 Q CA 1.982 57.877 55.803 0.153 0.000 0.840 116 Q CB -0.014 28.786 28.738 0.103 0.000 0.898 116 Q HN 0.458 nan 8.270 nan 0.000 0.424 117 E N -0.302 119.956 120.200 0.098 0.000 2.112 117 E HA -0.136 4.214 4.350 0.001 0.000 0.190 117 E C 1.326 177.905 176.600 -0.035 0.000 0.979 117 E CA 1.174 57.596 56.400 0.037 0.000 0.814 117 E CB 0.223 29.947 29.700 0.041 0.000 0.762 117 E HN 0.440 nan 8.360 nan 0.000 0.460 118 E N -0.951 119.210 120.200 -0.066 0.000 2.514 118 E HA 0.104 4.454 4.350 0.001 0.000 0.215 118 E C 0.079 176.224 176.600 -0.758 0.000 0.946 118 E CA -0.056 56.104 56.400 -0.400 0.000 1.038 118 E CB 0.586 29.961 29.700 -0.542 0.000 1.069 118 E HN 0.105 nan 8.360 nan 0.000 0.503 119 F N 0.683 120.657 119.950 0.039 0.000 2.835 119 F HA 0.246 4.774 4.527 0.002 0.000 0.342 119 F C 0.111 175.965 175.800 0.091 0.000 1.202 119 F CA -0.429 57.555 58.000 -0.027 0.000 1.240 119 F CB 0.784 39.654 39.000 -0.218 0.000 1.005 119 F HN -0.249 nan 8.300 nan 0.000 0.507 120 S N 0.606 116.397 115.700 0.152 0.000 3.682 120 S HA -0.159 4.311 4.470 0.001 0.000 0.354 120 S C 0.303 175.067 174.600 0.273 0.000 1.034 120 S CA 0.365 58.662 58.200 0.162 0.000 1.084 120 S CB -1.604 61.650 63.200 0.090 0.000 0.903 120 S HN 0.565 nan 8.310 nan 0.000 0.470 121 A N 1.239 124.212 122.820 0.256 0.000 2.292 121 A HA 0.608 4.929 4.320 0.001 0.000 0.319 121 A C 0.263 177.914 177.584 0.112 0.000 1.206 121 A CA -0.499 51.618 52.037 0.133 0.000 0.835 121 A CB 0.548 19.494 19.000 -0.090 0.000 1.164 121 A HN 0.533 nan 8.150 nan 0.000 0.505 122 D N 2.849 123.317 120.400 0.112 0.000 2.384 122 D HA 0.280 4.920 4.640 0.001 0.000 0.244 122 D C -1.714 174.635 176.300 0.081 0.000 1.251 122 D CA -1.286 52.770 54.000 0.093 0.000 0.961 122 D CB 0.288 41.145 40.800 0.095 0.000 1.116 122 D HN 0.232 nan 8.370 nan 0.000 0.484 123 P HA -0.129 nan 4.420 nan 0.000 0.223 123 P C 0.990 178.329 177.300 0.065 0.000 1.151 123 P CA 0.922 64.061 63.100 0.064 0.000 0.787 123 P CB 0.112 31.843 31.700 0.051 0.000 0.788 124 T N -0.149 114.443 114.554 0.065 0.000 2.732 124 T HA -0.068 4.282 4.350 0.001 0.000 0.261 124 T C 1.870 176.612 174.700 0.070 0.000 1.040 124 T CA 2.079 64.215 62.100 0.059 0.000 1.145 124 T CB -0.894 68.007 68.868 0.055 0.000 0.866 124 T HN 0.173 nan 8.240 nan 0.000 0.427 125 T N 1.899 116.506 114.554 0.089 0.000 2.746 125 T HA -0.068 4.282 4.350 0.001 0.000 0.267 125 T C 2.125 176.933 174.700 0.181 0.000 1.039 125 T CA 0.864 63.035 62.100 0.118 0.000 1.142 125 T CB -0.541 68.388 68.868 0.100 0.000 0.866 125 T HN 0.118 nan 8.240 nan 0.000 0.444 126 V N 1.696 121.701 119.914 0.153 0.000 2.392 126 V HA -0.205 3.915 4.120 0.001 0.000 0.249 126 V C 2.856 179.042 176.094 0.155 0.000 1.059 126 V CA 1.744 64.144 62.300 0.166 0.000 1.051 126 V CB -1.175 30.713 31.823 0.109 0.000 0.658 126 V HN 0.545 nan 8.190 nan 0.000 0.455 127 A N -0.091 122.793 122.820 0.106 0.000 1.873 127 A HA -0.094 4.227 4.320 0.001 0.000 0.215 127 A C 2.446 180.072 177.584 0.070 0.000 1.186 127 A CA 2.006 54.090 52.037 0.078 0.000 0.616 127 A CB -0.830 18.201 19.000 0.052 0.000 0.823 127 A HN 0.569 nan 8.150 nan 0.000 0.442 128 A N -1.699 121.151 122.820 0.049 0.000 1.908 128 A HA -0.201 4.119 4.320 0.001 0.000 0.218 128 A C 2.012 179.567 177.584 -0.048 0.000 1.181 128 A CA 1.381 53.402 52.037 -0.026 0.000 0.627 128 A CB -0.926 18.031 19.000 -0.072 0.000 0.818 128 A HN 0.763 nan 8.150 nan 0.000 0.445 129 W N -0.187 121.123 121.300 0.017 0.000 2.425 129 W HA 0.016 4.676 4.660 -0.000 0.000 0.277 129 W C 2.428 178.938 176.519 -0.015 0.000 1.231 129 W CA 0.918 58.262 57.345 -0.002 0.000 1.248 129 W CB -0.092 29.353 29.460 -0.026 0.000 1.117 129 W HN 0.411 nan 8.180 nan 0.000 0.568 130 G N -0.743 108.192 108.800 0.225 0.000 2.422 130 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 130 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 130 G C 1.199 176.157 174.900 0.097 0.000 1.140 130 G CA 1.249 46.434 45.100 0.141 0.000 0.775 130 G HN 0.124 nan 8.290 nan 0.000 0.545 131 D N 0.544 120.981 120.400 0.061 0.000 2.213 131 D HA 0.084 4.725 4.640 0.001 0.000 0.205 131 D C 2.825 179.127 176.300 0.003 0.000 0.961 131 D CA 0.823 54.836 54.000 0.021 0.000 0.853 131 D CB 0.043 40.840 40.800 -0.005 0.000 0.967 131 D HN 0.260 nan 8.370 nan 0.000 0.496 132 A N 1.356 124.161 122.820 -0.026 0.000 1.933 132 A HA -0.086 4.234 4.320 0.001 0.000 0.218 132 A C 2.336 179.946 177.584 0.042 0.000 1.175 132 A CA 1.995 53.986 52.037 -0.077 0.000 0.628 132 A CB -0.591 18.225 19.000 -0.306 0.000 0.814 132 A HN 0.221 nan 8.150 nan 0.000 0.444 133 A N -0.441 122.467 122.820 0.147 0.000 1.917 133 A HA 0.011 4.332 4.320 0.001 0.000 0.219 133 A C 2.404 180.036 177.584 0.079 0.000 1.182 133 A CA 2.171 54.297 52.037 0.147 0.000 0.633 133 A CB -1.390 17.699 19.000 0.148 0.000 0.819 133 A HN 0.766 nan 8.150 nan 0.000 0.448 134 G N -1.152 107.679 108.800 0.052 0.000 2.403 134 G HA2 -0.001 3.959 3.960 0.001 0.000 0.216 134 G HA3 -0.001 3.959 3.960 0.001 0.000 0.216 134 G C 1.505 176.412 174.900 0.011 0.000 1.154 134 G CA 1.028 46.145 45.100 0.029 0.000 0.784 134 G HN 0.309 nan 8.290 nan 0.000 0.538 135 V N 0.949 120.863 119.914 0.001 0.000 2.270 135 V HA -0.100 4.021 4.120 0.001 0.000 0.245 135 V C 2.918 179.002 176.094 -0.016 0.000 1.043 135 V CA 1.437 63.727 62.300 -0.016 0.000 1.014 135 V CB -0.368 31.435 31.823 -0.034 0.000 0.645 135 V HN 0.341 nan 8.190 nan 0.000 0.447 136 L N -0.796 120.424 121.223 -0.004 0.000 2.083 136 L HA -0.147 4.194 4.340 0.001 0.000 0.209 136 L C 2.467 179.331 176.870 -0.010 0.000 1.083 136 L CA 1.048 55.888 54.840 0.001 0.000 0.752 136 L CB -0.585 41.497 42.059 0.039 0.000 0.899 136 L HN 0.204 nan 8.230 nan 0.000 0.433 137 V N -0.133 119.783 119.914 0.003 0.000 2.453 137 V HA -0.187 3.933 4.120 0.001 0.000 0.247 137 V C 2.623 178.698 176.094 -0.033 0.000 1.048 137 V CA 1.631 63.923 62.300 -0.014 0.000 1.049 137 V CB -0.081 31.753 31.823 0.018 0.000 0.672 137 V HN 0.448 nan 8.190 nan 0.000 0.457 138 A N -0.376 122.431 122.820 -0.022 0.000 1.969 138 A HA 0.010 4.330 4.320 0.001 0.000 0.218 138 A C 2.259 179.821 177.584 -0.037 0.000 1.169 138 A CA 1.639 53.661 52.037 -0.026 0.000 0.635 138 A CB -0.536 18.453 19.000 -0.019 0.000 0.810 138 A HN 0.588 nan 8.150 nan 0.000 0.445 139 A N -1.261 121.535 122.820 -0.041 0.000 2.167 139 A HA 0.166 4.486 4.320 0.001 0.000 0.214 139 A C 2.002 179.546 177.584 -0.066 0.000 1.151 139 A CA 1.155 53.163 52.037 -0.047 0.000 0.735 139 A CB -0.452 18.522 19.000 -0.043 0.000 0.802 139 A HN 0.505 nan 8.150 nan 0.000 0.467 140 M N -0.849 118.698 119.600 -0.089 0.000 2.349 140 M HA 0.044 4.525 4.480 0.001 0.000 0.266 140 M C 1.220 177.449 176.300 -0.119 0.000 1.076 140 M CA 0.970 56.188 55.300 -0.138 0.000 1.126 140 M CB 0.066 32.541 32.600 -0.210 0.000 1.392 140 M HN 0.222 nan 8.290 nan 0.000 0.440 141 K N 0.000 120.350 120.400 -0.083 0.000 2.780 141 K HA 0.000 4.320 4.320 0.001 0.000 0.191 141 K CA 0.000 56.249 56.287 -0.064 0.000 0.838 141 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 141 K HN 0.000 nan 8.250 nan 0.000 0.543