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 3g2w_1_B DATA FIRST_RESID 8 DATA SEQUENCE ETLEARINRA TNPLNKELDW ASINGFcEQL NEDFEGPPLA TRLLAHKIQS DATA SEQUENCE PQEWEAIQAL TVLETcMKSC GKRFHDEVGK FRFLNELIKV VSPKYLGSRT DATA SEQUENCE SEKVKNKILE LLYSWTVGLP EEVKIAEAYQ MLKKQGIV 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.604 176.600 0.007 0.000 1.382 8 E CA 0.000 56.405 56.400 0.009 0.000 0.976 8 E CB 0.000 29.713 29.700 0.021 0.000 0.812 9 T N -1.149 113.415 114.554 0.018 0.000 2.902 9 T HA 0.336 4.689 4.350 0.005 0.000 0.280 9 T C 0.863 175.593 174.700 0.050 0.000 0.992 9 T CA -0.741 61.370 62.100 0.020 0.000 1.015 9 T CB 0.578 69.459 68.868 0.022 0.000 1.044 9 T HN 0.300 nan 8.240 nan 0.000 0.520 10 L N 0.889 122.138 121.223 0.043 0.000 2.081 10 L HA -0.029 4.314 4.340 0.005 0.000 0.212 10 L C 2.579 179.598 176.870 0.249 0.000 1.080 10 L CA 1.797 56.711 54.840 0.124 0.000 0.754 10 L CB -1.411 40.670 42.059 0.036 0.000 0.893 10 L HN 0.815 nan 8.230 nan 0.000 0.433 11 E N -0.942 119.342 120.200 0.140 0.000 2.015 11 E HA -0.161 4.192 4.350 0.005 0.000 0.191 11 E C 2.290 178.936 176.600 0.076 0.000 0.991 11 E CA 1.351 57.813 56.400 0.105 0.000 0.802 11 E CB -0.518 29.219 29.700 0.062 0.000 0.759 11 E HN 0.462 nan 8.360 nan 0.000 0.447 12 A N 0.993 123.849 122.820 0.060 0.000 1.927 12 A HA -0.300 4.022 4.320 0.005 0.000 0.220 12 A C 2.134 179.749 177.584 0.052 0.000 1.185 12 A CA 2.103 54.166 52.037 0.043 0.000 0.639 12 A CB -0.545 18.476 19.000 0.034 0.000 0.820 12 A HN 0.079 nan 8.150 nan 0.000 0.451 13 R N -1.481 119.079 120.500 0.101 0.000 2.075 13 R HA -0.051 4.292 4.340 0.005 0.000 0.232 13 R C 2.049 178.392 176.300 0.072 0.000 1.126 13 R CA 1.414 57.596 56.100 0.136 0.000 0.963 13 R CB -0.383 30.065 30.300 0.247 0.000 0.858 13 R HN 0.541 nan 8.270 nan 0.000 0.435 14 I N 1.460 122.059 120.570 0.048 0.000 2.252 14 I HA -0.237 3.936 4.170 0.005 0.000 0.245 14 I C 1.270 177.291 176.117 -0.161 0.000 1.102 14 I CA 1.535 62.688 61.300 -0.246 0.000 1.385 14 I CB -0.285 37.551 38.000 -0.274 0.000 1.064 14 I HN 0.125 nan 8.210 nan 0.000 0.414 15 N N 0.419 119.081 118.700 -0.063 0.000 2.166 15 N HA -0.172 4.571 4.740 0.005 0.000 0.186 15 N C 2.036 177.506 175.510 -0.066 0.000 1.019 15 N CA 1.045 54.064 53.050 -0.052 0.000 0.856 15 N CB -0.381 38.098 38.487 -0.013 0.000 0.993 15 N HN 0.390 nan 8.380 nan 0.000 0.426 16 R N 0.384 120.852 120.500 -0.054 0.000 2.073 16 R HA 0.090 4.433 4.340 0.005 0.000 0.229 16 R C 1.919 178.157 176.300 -0.104 0.000 1.120 16 R CA 1.124 57.191 56.100 -0.054 0.000 0.967 16 R CB -0.140 30.147 30.300 -0.021 0.000 0.862 16 R HN 0.172 nan 8.270 nan 0.000 0.436 17 A N -0.133 122.601 122.820 -0.144 0.000 2.067 17 A HA -0.094 4.228 4.320 0.005 0.000 0.219 17 A C 1.664 179.070 177.584 -0.296 0.000 1.158 17 A CA 1.758 53.669 52.037 -0.209 0.000 0.661 17 A CB -0.141 18.715 19.000 -0.240 0.000 0.801 17 A HN 0.502 nan 8.150 nan 0.000 0.452 18 T N -3.753 110.630 114.554 -0.286 0.000 3.145 18 T HA 0.160 4.513 4.350 0.005 0.000 0.281 18 T C 0.308 174.817 174.700 -0.318 0.000 1.003 18 T CA -0.426 61.456 62.100 -0.362 0.000 0.901 18 T CB -0.537 68.151 68.868 -0.298 0.000 1.112 18 T HN 0.231 nan 8.240 nan 0.000 0.535 19 N N 3.506 122.079 118.700 -0.212 0.000 2.217 19 N HA -0.005 4.738 4.740 0.005 0.000 0.268 19 N C -1.845 173.598 175.510 -0.112 0.000 1.290 19 N CA -0.591 52.389 53.050 -0.118 0.000 0.831 19 N CB 1.386 39.840 38.487 -0.055 0.000 1.057 19 N HN 0.128 nan 8.380 nan 0.000 0.481 20 P HA -0.005 nan 4.420 nan 0.000 0.230 20 P C 1.215 178.663 177.300 0.246 0.000 1.158 20 P CA 0.717 63.899 63.100 0.138 0.000 0.769 20 P CB 0.312 32.072 31.700 0.101 0.000 0.807 21 L N -1.658 119.649 121.223 0.140 0.000 2.270 21 L HA 0.024 4.367 4.340 0.005 0.000 0.210 21 L C 0.650 177.620 176.870 0.166 0.000 1.104 21 L CA 0.186 55.102 54.840 0.127 0.000 0.804 21 L CB -0.815 41.285 42.059 0.068 0.000 0.937 21 L HN -0.079 nan 8.230 nan 0.000 0.450 22 N N 1.526 120.349 118.700 0.205 0.000 2.219 22 N HA -0.115 4.628 4.740 0.005 0.000 0.263 22 N C 0.635 176.329 175.510 0.306 0.000 1.269 22 N CA 0.671 53.864 53.050 0.238 0.000 0.831 22 N CB 0.494 39.110 38.487 0.215 0.000 1.059 22 N HN 0.166 nan 8.380 nan 0.000 0.475 23 K N 0.840 121.330 120.400 0.149 0.000 2.404 23 K HA 0.010 4.333 4.320 0.005 0.000 0.194 23 K C 0.045 176.673 176.600 0.047 0.000 1.023 23 K CA 0.328 56.645 56.287 0.051 0.000 1.094 23 K CB 0.268 32.774 32.500 0.011 0.000 0.841 23 K HN 0.753 nan 8.250 nan 0.000 0.523 24 E N -1.010 119.295 120.200 0.175 0.000 2.432 24 E HA 0.178 4.531 4.350 0.005 0.000 0.279 24 E C -1.089 175.646 176.600 0.225 0.000 1.099 24 E CA -0.929 55.586 56.400 0.191 0.000 0.859 24 E CB 0.476 30.234 29.700 0.097 0.000 1.402 24 E HN -0.166 nan 8.360 nan 0.000 0.451 25 L N 1.187 122.478 121.223 0.114 0.000 2.525 25 L HA 0.134 4.477 4.340 0.005 0.000 0.278 25 L C 0.029 176.723 176.870 -0.294 0.000 1.218 25 L CA 0.251 54.944 54.840 -0.244 0.000 0.878 25 L CB -0.082 41.608 42.059 -0.615 0.000 1.127 25 L HN 0.557 nan 8.230 nan 0.000 0.492 26 D N 2.150 122.354 120.400 -0.326 0.000 2.485 26 D HA 0.130 4.773 4.640 0.005 0.000 0.229 26 D C 0.379 176.602 176.300 -0.127 0.000 1.101 26 D CA -0.333 53.579 54.000 -0.147 0.000 0.906 26 D CB 0.415 41.160 40.800 -0.091 0.000 1.019 26 D HN 0.352 nan 8.370 nan 0.000 0.516 27 W N 2.855 124.172 121.300 0.029 0.000 2.476 27 W HA 0.032 4.697 4.660 0.007 0.000 0.281 27 W C 2.372 178.905 176.519 0.024 0.000 1.230 27 W CA 0.482 57.843 57.345 0.027 0.000 1.287 27 W CB -0.019 29.460 29.460 0.032 0.000 1.108 27 W HN 0.514 nan 8.180 nan 0.000 0.567 28 A N 0.332 123.293 122.820 0.235 0.000 1.881 28 A HA -0.318 4.005 4.320 0.005 0.000 0.219 28 A C 2.029 179.680 177.584 0.111 0.000 1.215 28 A CA 2.827 54.947 52.037 0.139 0.000 0.648 28 A CB -1.274 17.783 19.000 0.095 0.000 0.832 28 A HN 0.215 nan 8.150 nan 0.000 0.455 29 S N -0.549 115.195 115.700 0.074 0.000 2.345 29 S HA -0.072 4.401 4.470 0.005 0.000 0.219 29 S C 1.834 176.480 174.600 0.076 0.000 1.031 29 S CA 1.240 59.470 58.200 0.050 0.000 0.984 29 S CB -0.570 62.626 63.200 -0.006 0.000 0.874 29 S HN 0.499 nan 8.310 nan 0.000 0.451 30 I N 2.477 123.070 120.570 0.039 0.000 2.091 30 I HA -0.354 3.819 4.170 0.005 0.000 0.240 30 I C 2.277 178.511 176.117 0.195 0.000 1.046 30 I CA 1.344 62.690 61.300 0.078 0.000 1.306 30 I CB -0.584 37.437 38.000 0.035 0.000 1.018 30 I HN 0.259 nan 8.210 nan 0.000 0.404 31 N N 0.971 119.802 118.700 0.219 0.000 2.058 31 N HA -0.128 4.615 4.740 0.005 0.000 0.191 31 N C 1.909 177.482 175.510 0.105 0.000 1.037 31 N CA 1.755 54.906 53.050 0.168 0.000 0.848 31 N CB -0.930 37.649 38.487 0.154 0.000 1.021 31 N HN 0.492 nan 8.380 nan 0.000 0.422 32 G N 0.220 109.078 108.800 0.098 0.000 2.475 32 G HA2 -0.271 3.692 3.960 0.005 0.000 0.220 32 G HA3 -0.271 3.692 3.960 0.005 0.000 0.220 32 G C 1.456 176.387 174.900 0.053 0.000 1.125 32 G CA 0.412 45.547 45.100 0.058 0.000 0.755 32 G HN 0.317 nan 8.290 nan 0.000 0.565 33 F N 1.077 121.006 119.950 -0.034 0.000 2.075 33 F HA -0.159 4.372 4.527 0.006 0.000 0.297 33 F C 2.781 178.518 175.800 -0.105 0.000 1.113 33 F CA 1.761 59.725 58.000 -0.061 0.000 1.218 33 F CB -0.389 38.578 39.000 -0.057 0.000 0.984 33 F HN 0.201 nan 8.300 nan 0.000 0.472 34 c N 1.274 119.873 118.600 -0.003 0.000 2.425 34 c HA -0.142 4.431 4.570 0.005 0.000 0.277 34 c C 2.699 176.660 174.090 -0.215 0.000 1.280 34 c CA 1.123 57.356 56.329 -0.160 0.000 1.744 34 c CB -1.138 41.350 42.510 -0.037 0.000 1.989 34 c HN 0.542 nan 8.230 nan 0.000 0.491 35 E N 0.658 120.778 120.200 -0.133 0.000 2.072 35 E HA -0.249 4.104 4.350 0.005 0.000 0.191 35 E C 1.902 178.392 176.600 -0.183 0.000 0.985 35 E CA 0.885 57.205 56.400 -0.133 0.000 0.801 35 E CB -0.731 28.922 29.700 -0.079 0.000 0.750 35 E HN 0.695 nan 8.360 nan 0.000 0.452 36 Q N 0.544 120.217 119.800 -0.212 0.000 2.291 36 Q HA -0.109 4.234 4.340 0.005 0.000 0.205 36 Q C 2.330 178.161 176.000 -0.283 0.000 0.970 36 Q CA 0.811 56.481 55.803 -0.222 0.000 0.876 36 Q CB -0.006 28.618 28.738 -0.190 0.000 0.935 36 Q HN 0.301 nan 8.270 nan 0.000 0.455 37 L N -2.448 118.540 121.223 -0.392 0.000 2.127 37 L HA 0.074 4.417 4.340 0.005 0.000 0.203 37 L C 1.201 177.944 176.870 -0.212 0.000 1.080 37 L CA 1.691 56.308 54.840 -0.372 0.000 0.768 37 L CB -0.589 41.121 42.059 -0.582 0.000 0.924 37 L HN -0.082 nan 8.230 nan 0.000 0.444 38 N N -0.131 118.440 118.700 -0.215 0.000 2.461 38 N HA -0.083 4.660 4.740 0.005 0.000 0.188 38 N C 1.538 176.924 175.510 -0.207 0.000 1.134 38 N CA 0.571 53.549 53.050 -0.120 0.000 0.878 38 N CB 0.105 38.518 38.487 -0.123 0.000 0.972 38 N HN 0.755 nan 8.380 nan 0.000 0.456 39 E N -0.119 119.938 120.200 -0.238 0.000 2.166 39 E HA -0.014 4.339 4.350 0.005 0.000 0.192 39 E C -0.420 175.962 176.600 -0.363 0.000 0.967 39 E CA 0.464 56.696 56.400 -0.281 0.000 0.840 39 E CB 0.245 29.825 29.700 -0.198 0.000 0.795 39 E HN 0.168 nan 8.360 nan 0.000 0.470 40 D N -0.239 120.000 120.400 -0.269 0.000 2.228 40 D HA 0.147 4.790 4.640 0.005 0.000 0.247 40 D C -0.230 176.023 176.300 -0.077 0.000 0.995 40 D CA -0.622 53.249 54.000 -0.215 0.000 0.903 40 D CB 1.294 42.029 40.800 -0.109 0.000 1.205 40 D HN 0.064 nan 8.370 nan 0.000 0.459 41 F N 0.411 120.329 119.950 -0.054 0.000 2.695 41 F HA 0.087 4.617 4.527 0.004 0.000 0.303 41 F C 1.835 177.612 175.800 -0.038 0.000 1.091 41 F CA -0.092 57.880 58.000 -0.047 0.000 1.300 41 F CB 0.035 39.011 39.000 -0.041 0.000 1.071 41 F HN 0.177 nan 8.300 nan 0.000 0.578 42 E N -0.286 120.000 120.200 0.144 0.000 2.418 42 E HA 0.004 4.357 4.350 0.005 0.000 0.197 42 E C 2.456 179.093 176.600 0.061 0.000 1.026 42 E CA 0.661 57.105 56.400 0.073 0.000 0.862 42 E CB -0.568 29.156 29.700 0.039 0.000 0.799 42 E HN 0.330 nan 8.360 nan 0.000 0.518 43 G N 1.465 110.311 108.800 0.076 0.000 2.404 43 G HA2 -0.132 3.830 3.960 0.005 0.000 0.214 43 G HA3 -0.132 3.830 3.960 0.005 0.000 0.214 43 G C -0.827 174.085 174.900 0.020 0.000 1.189 43 G CA 0.228 45.333 45.100 0.008 0.000 0.789 43 G HN 0.274 nan 8.290 nan 0.000 0.533 44 P HA -0.061 nan 4.420 nan 0.000 0.215 44 P C -1.365 175.993 177.300 0.097 0.000 1.157 44 P CA 1.738 64.923 63.100 0.142 0.000 0.874 44 P CB -0.798 30.990 31.700 0.147 0.000 0.790 45 P HA -0.118 nan 4.420 nan 0.000 0.218 45 P C 1.627 178.955 177.300 0.047 0.000 1.149 45 P CA 0.830 63.937 63.100 0.010 0.000 0.817 45 P CB -0.415 31.285 31.700 -0.001 0.000 0.785 46 L N -0.296 120.961 121.223 0.058 0.000 2.109 46 L HA 0.037 4.380 4.340 0.005 0.000 0.207 46 L C 2.214 179.162 176.870 0.131 0.000 1.086 46 L CA 1.778 56.663 54.840 0.075 0.000 0.760 46 L CB -1.589 40.501 42.059 0.052 0.000 0.910 46 L HN -0.130 nan 8.230 nan 0.000 0.437 47 A N -0.678 122.230 122.820 0.146 0.000 1.883 47 A HA -0.266 4.057 4.320 0.005 0.000 0.217 47 A C 2.385 180.152 177.584 0.305 0.000 1.186 47 A CA 2.775 54.988 52.037 0.294 0.000 0.624 47 A CB -1.497 17.603 19.000 0.167 0.000 0.822 47 A HN 0.638 nan 8.150 nan 0.000 0.444 48 T N -1.807 112.839 114.554 0.154 0.000 2.708 48 T HA -0.202 4.151 4.350 0.005 0.000 0.266 48 T C 1.958 176.801 174.700 0.239 0.000 1.037 48 T CA 1.341 63.423 62.100 -0.029 0.000 1.146 48 T CB -0.468 68.187 68.868 -0.355 0.000 0.865 48 T HN 0.534 nan 8.240 nan 0.000 0.435 49 R N 0.987 121.607 120.500 0.199 0.000 2.094 49 R HA -0.011 4.332 4.340 0.005 0.000 0.239 49 R C 2.677 179.105 176.300 0.214 0.000 1.137 49 R CA 1.844 58.066 56.100 0.202 0.000 0.943 49 R CB -0.902 29.476 30.300 0.130 0.000 0.850 49 R HN 0.413 nan 8.270 nan 0.000 0.433 50 L N 0.568 121.913 121.223 0.203 0.000 2.079 50 L HA -0.203 4.139 4.340 0.005 0.000 0.210 50 L C 2.469 179.453 176.870 0.190 0.000 1.081 50 L CA 1.202 56.153 54.840 0.185 0.000 0.752 50 L CB -0.405 41.772 42.059 0.198 0.000 0.896 50 L HN 0.217 nan 8.230 nan 0.000 0.433 51 L N -0.779 120.584 121.223 0.233 0.000 2.095 51 L HA -0.104 4.239 4.340 0.005 0.000 0.204 51 L C 2.889 179.923 176.870 0.273 0.000 1.080 51 L CA 0.875 55.851 54.840 0.227 0.000 0.759 51 L CB -0.607 41.638 42.059 0.311 0.000 0.914 51 L HN 0.206 nan 8.230 nan 0.000 0.439 52 A N -0.693 122.355 122.820 0.379 0.000 1.873 52 A HA -0.319 4.004 4.320 0.005 0.000 0.218 52 A C 2.252 179.909 177.584 0.123 0.000 1.193 52 A CA 1.926 54.090 52.037 0.212 0.000 0.629 52 A CB -1.137 17.984 19.000 0.201 0.000 0.826 52 A HN 0.495 nan 8.150 nan 0.000 0.447 53 H N 0.376 119.493 119.070 0.079 0.000 2.267 53 H HA -0.177 4.381 4.556 0.004 0.000 0.291 53 H C 1.783 177.124 175.328 0.022 0.000 1.094 53 H CA 2.317 58.391 56.048 0.043 0.000 1.227 53 H CB -0.032 29.756 29.762 0.043 0.000 1.351 53 H HN 0.405 nan 8.280 nan 0.000 0.483 54 K N 0.308 120.686 120.400 -0.037 0.000 2.147 54 K HA -0.098 4.224 4.320 0.005 0.000 0.205 54 K C 2.434 178.970 176.600 -0.107 0.000 1.049 54 K CA 1.011 57.234 56.287 -0.106 0.000 0.936 54 K CB -0.181 32.279 32.500 -0.066 0.000 0.722 54 K HN 0.433 nan 8.250 nan 0.000 0.446 55 I N 1.471 122.012 120.570 -0.048 0.000 2.493 55 I HA -0.221 3.952 4.170 0.005 0.000 0.254 55 I C 1.844 177.925 176.117 -0.060 0.000 1.160 55 I CA 1.125 62.406 61.300 -0.032 0.000 1.445 55 I CB -0.181 37.829 38.000 0.017 0.000 1.086 55 I HN 0.175 nan 8.210 nan 0.000 0.433 56 Q N 0.031 119.774 119.800 -0.096 0.000 2.403 56 Q HA 0.088 4.431 4.340 0.005 0.000 0.203 56 Q C 0.865 176.792 176.000 -0.121 0.000 0.932 56 Q CA -0.154 55.590 55.803 -0.098 0.000 0.945 56 Q CB 0.247 28.930 28.738 -0.092 0.000 1.045 56 Q HN 0.249 nan 8.270 nan 0.000 0.511 57 S N 1.686 117.297 115.700 -0.148 0.000 2.558 57 S HA 0.012 4.485 4.470 0.005 0.000 0.291 57 S C -1.634 172.931 174.600 -0.058 0.000 1.306 57 S CA -1.123 57.003 58.200 -0.124 0.000 1.056 57 S CB 0.606 63.739 63.200 -0.111 0.000 0.836 57 S HN 0.081 nan 8.310 nan 0.000 0.504 58 P HA 0.056 nan 4.420 nan 0.000 0.241 58 P C -0.598 176.705 177.300 0.005 0.000 1.191 58 P CA 0.569 63.663 63.100 -0.011 0.000 0.771 58 P CB 0.078 31.776 31.700 -0.005 0.000 0.929 59 Q N 0.122 119.926 119.800 0.007 0.000 2.390 59 Q HA 0.134 4.477 4.340 0.005 0.000 0.249 59 Q C 1.033 177.068 176.000 0.059 0.000 0.996 59 Q CA -0.234 55.592 55.803 0.038 0.000 0.899 59 Q CB 1.225 29.989 28.738 0.044 0.000 1.216 59 Q HN 0.191 nan 8.270 nan 0.000 0.465 60 E N 4.025 124.272 120.200 0.079 0.000 2.048 60 E HA -0.275 4.078 4.350 0.005 0.000 0.202 60 E C 1.078 177.780 176.600 0.171 0.000 1.021 60 E CA 1.665 58.125 56.400 0.100 0.000 0.825 60 E CB 0.034 29.791 29.700 0.096 0.000 0.756 60 E HN 0.867 nan 8.360 nan 0.000 0.454 61 W N 1.471 122.755 121.300 -0.028 0.000 2.321 61 W HA -0.291 4.370 4.660 0.001 0.000 0.306 61 W C 2.077 178.569 176.519 -0.044 0.000 1.217 61 W CA 1.694 59.018 57.345 -0.035 0.000 1.257 61 W CB -0.102 29.338 29.460 -0.033 0.000 1.145 61 W HN 0.277 nan 8.180 nan 0.000 0.509 62 E N 0.359 120.513 120.200 -0.077 0.000 2.023 62 E HA -0.244 4.109 4.350 0.005 0.000 0.196 62 E C 2.370 178.846 176.600 -0.207 0.000 1.003 62 E CA 1.949 58.217 56.400 -0.220 0.000 0.809 62 E CB -0.581 29.053 29.700 -0.110 0.000 0.755 62 E HN 0.184 nan 8.360 nan 0.000 0.449 63 A N 1.260 124.017 122.820 -0.105 0.000 1.903 63 A HA -0.236 4.087 4.320 0.005 0.000 0.219 63 A C 2.191 179.727 177.584 -0.080 0.000 1.191 63 A CA 1.754 53.745 52.037 -0.077 0.000 0.638 63 A CB -0.731 18.249 19.000 -0.033 0.000 0.823 63 A HN 0.397 nan 8.150 nan 0.000 0.451 64 I N -0.231 120.300 120.570 -0.065 0.000 2.315 64 I HA -0.233 3.940 4.170 0.005 0.000 0.248 64 I C 2.629 178.640 176.117 -0.177 0.000 1.117 64 I CA 1.523 62.803 61.300 -0.034 0.000 1.404 64 I CB -1.494 36.591 38.000 0.142 0.000 1.071 64 I HN 0.514 nan 8.210 nan 0.000 0.419 65 Q N 0.448 119.988 119.800 -0.433 0.000 2.050 65 Q HA -0.149 4.194 4.340 0.005 0.000 0.202 65 Q C 2.428 178.241 176.000 -0.312 0.000 0.980 65 Q CA 1.787 57.272 55.803 -0.529 0.000 0.840 65 Q CB -0.241 28.003 28.738 -0.823 0.000 0.898 65 Q HN 0.514 nan 8.270 nan 0.000 0.424 66 A N 1.017 123.691 122.820 -0.244 0.000 1.917 66 A HA -0.200 4.123 4.320 0.005 0.000 0.219 66 A C 2.058 179.618 177.584 -0.041 0.000 1.182 66 A CA 1.359 53.308 52.037 -0.148 0.000 0.633 66 A CB -0.687 18.254 19.000 -0.097 0.000 0.819 66 A HN 0.300 nan 8.150 nan 0.000 0.448 67 L N -1.369 119.846 121.223 -0.014 0.000 2.179 67 L HA -0.093 4.250 4.340 0.005 0.000 0.208 67 L C 2.757 179.682 176.870 0.090 0.000 1.096 67 L CA 1.424 56.310 54.840 0.077 0.000 0.779 67 L CB -0.586 41.513 42.059 0.067 0.000 0.922 67 L HN 0.333 nan 8.230 nan 0.000 0.443 68 T N -0.421 114.141 114.554 0.014 0.000 2.684 68 T HA -0.182 4.171 4.350 0.005 0.000 0.267 68 T C 1.998 176.743 174.700 0.076 0.000 1.036 68 T CA 1.503 63.625 62.100 0.038 0.000 1.148 68 T CB -0.177 68.639 68.868 -0.086 0.000 0.863 68 T HN 0.032 nan 8.240 nan 0.000 0.436 69 V N 1.766 121.672 119.914 -0.013 0.000 2.231 69 V HA -0.177 3.946 4.120 0.005 0.000 0.248 69 V C 2.413 178.604 176.094 0.161 0.000 1.054 69 V CA 1.750 64.065 62.300 0.025 0.000 1.015 69 V CB -0.885 30.850 31.823 -0.148 0.000 0.638 69 V HN 0.332 nan 8.190 nan 0.000 0.444 70 L N 0.482 121.826 121.223 0.202 0.000 1.987 70 L HA -0.313 4.030 4.340 0.005 0.000 0.230 70 L C 2.532 179.668 176.870 0.444 0.000 1.089 70 L CA 2.851 57.911 54.840 0.368 0.000 0.802 70 L CB -1.112 41.196 42.059 0.416 0.000 0.905 70 L HN 0.584 nan 8.230 nan 0.000 0.441 71 E N -1.561 118.883 120.200 0.408 0.000 2.065 71 E HA -0.300 4.053 4.350 0.005 0.000 0.201 71 E C 1.882 178.703 176.600 0.368 0.000 1.016 71 E CA 2.455 59.105 56.400 0.416 0.000 0.818 71 E CB -0.251 29.612 29.700 0.272 0.000 0.749 71 E HN 0.696 nan 8.360 nan 0.000 0.453 72 T N 0.054 114.791 114.554 0.304 0.000 2.720 72 T HA -0.184 4.168 4.350 0.005 0.000 0.268 72 T C 2.012 176.841 174.700 0.215 0.000 1.037 72 T CA 1.348 63.610 62.100 0.271 0.000 1.144 72 T CB -0.485 68.578 68.868 0.325 0.000 0.864 72 T HN 0.340 nan 8.240 nan 0.000 0.444 73 c N 1.052 119.767 118.600 0.191 0.000 2.432 73 c HA 0.133 4.706 4.570 0.005 0.000 0.280 73 c C 2.664 176.853 174.090 0.166 0.000 1.353 73 c CA 0.288 56.626 56.329 0.015 0.000 1.766 73 c CB -0.993 41.336 42.510 -0.301 0.000 1.924 73 c HN 0.476 nan 8.230 nan 0.000 0.509 74 M N 0.439 120.273 119.600 0.390 0.000 2.419 74 M HA -0.011 4.472 4.480 0.005 0.000 0.264 74 M C 1.979 178.518 176.300 0.398 0.000 1.082 74 M CA 1.207 56.761 55.300 0.423 0.000 1.119 74 M CB -0.894 31.894 32.600 0.313 0.000 1.398 74 M HN 0.406 nan 8.290 nan 0.000 0.453 75 K N 0.287 120.873 120.400 0.310 0.000 2.365 75 K HA -0.013 4.310 4.320 0.005 0.000 0.199 75 K C 1.140 177.854 176.600 0.190 0.000 1.045 75 K CA 0.390 56.819 56.287 0.237 0.000 0.962 75 K CB 0.086 32.698 32.500 0.187 0.000 0.759 75 K HN 0.357 nan 8.250 nan 0.000 0.469 76 S N 0.262 116.059 115.700 0.160 0.000 2.661 76 S HA 0.256 4.729 4.470 0.005 0.000 0.265 76 S C 0.284 174.930 174.600 0.077 0.000 1.225 76 S CA -0.700 57.548 58.200 0.081 0.000 0.986 76 S CB 1.350 64.547 63.200 -0.005 0.000 1.008 76 S HN 0.362 nan 8.310 nan 0.000 0.565 77 C N -1.701 117.596 119.300 -0.004 0.000 3.384 77 C HA 0.855 5.318 4.460 0.005 0.000 0.294 77 C C 0.361 175.334 174.990 -0.029 0.000 1.062 77 C CA -0.141 58.897 59.018 0.034 0.000 1.325 77 C CB -0.337 27.458 27.740 0.091 0.000 1.793 77 C HN 1.863 nan 8.230 nan 0.000 0.563 78 G N 2.847 111.587 108.800 -0.101 0.000 2.370 78 G HA2 -0.082 3.881 3.960 0.005 0.000 0.225 78 G HA3 -0.082 3.881 3.960 0.005 0.000 0.225 78 G C 0.206 174.845 174.900 -0.434 0.000 1.109 78 G CA 0.266 45.198 45.100 -0.279 0.000 0.871 78 G HN 0.782 nan 8.290 nan 0.000 0.498 79 K N -0.014 120.295 120.400 -0.152 0.000 2.029 79 K HA 0.128 4.451 4.320 0.005 0.000 0.205 79 K C 2.713 179.256 176.600 -0.095 0.000 1.042 79 K CA 0.556 56.792 56.287 -0.085 0.000 0.949 79 K CB -0.149 32.344 32.500 -0.011 0.000 0.740 79 K HN 0.170 nan 8.250 nan 0.000 0.442 80 R N 0.132 120.577 120.500 -0.091 0.000 2.134 80 R HA -0.216 4.127 4.340 0.005 0.000 0.248 80 R C 2.275 178.517 176.300 -0.098 0.000 1.143 80 R CA 1.865 57.874 56.100 -0.151 0.000 0.957 80 R CB -0.884 29.250 30.300 -0.277 0.000 0.867 80 R HN 0.299 nan 8.270 nan 0.000 0.441 81 F N 0.914 120.747 119.950 -0.196 0.000 2.134 81 F HA -0.190 4.339 4.527 0.004 0.000 0.299 81 F C 2.243 177.919 175.800 -0.206 0.000 1.097 81 F CA 1.662 59.532 58.000 -0.217 0.000 1.264 81 F CB -0.477 38.387 39.000 -0.227 0.000 1.001 81 F HN 0.175 nan 8.300 nan 0.000 0.479 82 H N -0.912 118.024 119.070 -0.224 0.000 2.319 82 H HA -0.194 4.364 4.556 0.005 0.000 0.299 82 H C 1.760 176.852 175.328 -0.393 0.000 1.092 82 H CA 1.179 57.016 56.048 -0.352 0.000 1.302 82 H CB -0.118 29.528 29.762 -0.194 0.000 1.373 82 H HN 0.200 nan 8.280 nan 0.000 0.497 83 D N 0.147 120.450 120.400 -0.162 0.000 2.144 83 D HA -0.113 4.530 4.640 0.005 0.000 0.200 83 D C 2.100 178.244 176.300 -0.260 0.000 0.978 83 D CA 0.785 54.671 54.000 -0.190 0.000 0.833 83 D CB -0.055 40.650 40.800 -0.157 0.000 0.961 83 D HN 0.345 nan 8.370 nan 0.000 0.470 84 E N 0.178 120.174 120.200 -0.339 0.000 2.072 84 E HA -0.049 4.304 4.350 0.005 0.000 0.190 84 E C 2.355 178.690 176.600 -0.442 0.000 0.982 84 E CA 0.191 56.382 56.400 -0.348 0.000 0.803 84 E CB -0.225 29.266 29.700 -0.349 0.000 0.755 84 E HN 0.121 nan 8.360 nan 0.000 0.453 85 V N 0.434 119.941 119.914 -0.679 0.000 2.515 85 V HA -0.129 3.994 4.120 0.005 0.000 0.250 85 V C 1.844 177.792 176.094 -0.243 0.000 1.058 85 V CA 1.711 63.629 62.300 -0.637 0.000 1.064 85 V CB -0.544 30.727 31.823 -0.919 0.000 0.675 85 V HN 0.250 nan 8.190 nan 0.000 0.461 86 G N 0.412 109.039 108.800 -0.288 0.000 3.530 86 G HA2 0.190 4.153 3.960 0.005 0.000 0.269 86 G HA3 0.190 4.153 3.960 0.005 0.000 0.269 86 G C 0.212 174.951 174.900 -0.268 0.000 1.314 86 G CA -0.203 44.761 45.100 -0.227 0.000 1.441 86 G HN 0.388 nan 8.290 nan 0.000 0.595 87 K N -0.434 119.838 120.400 -0.213 0.000 2.316 87 K HA 0.439 4.762 4.320 0.005 0.000 0.251 87 K C 0.061 176.586 176.600 -0.124 0.000 0.934 87 K CA -0.976 55.173 56.287 -0.230 0.000 0.802 87 K CB 1.592 34.027 32.500 -0.108 0.000 1.171 87 K HN -0.049 nan 8.250 nan 0.000 0.426 88 F N 1.349 121.323 119.950 0.040 0.000 2.095 88 F HA -0.147 4.383 4.527 0.004 0.000 0.298 88 F C 2.416 178.237 175.800 0.035 0.000 1.104 88 F CA 1.103 59.123 58.000 0.033 0.000 1.232 88 F CB -0.518 38.489 39.000 0.012 0.000 0.987 88 F HN 0.687 nan 8.300 nan 0.000 0.475 89 R N -0.557 120.074 120.500 0.218 0.000 2.327 89 R HA -0.346 3.997 4.340 0.005 0.000 0.239 89 R C 2.096 178.502 176.300 0.177 0.000 1.085 89 R CA 2.818 59.008 56.100 0.150 0.000 0.890 89 R CB -1.123 29.244 30.300 0.112 0.000 0.983 89 R HN 0.368 nan 8.270 nan 0.000 0.419 90 F N -1.242 118.724 119.950 0.027 0.000 2.656 90 F HA 0.140 4.670 4.527 0.006 0.000 0.291 90 F C 1.414 177.245 175.800 0.053 0.000 1.122 90 F CA 0.021 58.036 58.000 0.024 0.000 1.427 90 F CB 0.181 39.169 39.000 -0.019 0.000 1.125 90 F HN 0.016 nan 8.300 nan 0.000 0.583 91 L N 0.858 122.139 121.223 0.096 0.000 2.179 91 L HA -0.076 4.267 4.340 0.005 0.000 0.208 91 L C 1.885 178.749 176.870 -0.010 0.000 1.096 91 L CA 1.185 56.061 54.840 0.060 0.000 0.779 91 L CB -1.610 40.584 42.059 0.226 0.000 0.922 91 L HN 0.116 nan 8.230 nan 0.000 0.443 92 N N -0.112 118.599 118.700 0.019 0.000 2.205 92 N HA -0.181 4.562 4.740 0.005 0.000 0.186 92 N C 1.664 177.079 175.510 -0.158 0.000 1.015 92 N CA 0.904 53.913 53.050 -0.068 0.000 0.862 92 N CB -0.043 38.411 38.487 -0.055 0.000 0.986 92 N HN 0.282 nan 8.380 nan 0.000 0.429 93 E N 0.417 120.501 120.200 -0.193 0.000 2.152 93 E HA 0.004 4.357 4.350 0.005 0.000 0.192 93 E C 2.115 178.576 176.600 -0.231 0.000 0.983 93 E CA 0.323 56.592 56.400 -0.218 0.000 0.818 93 E CB -0.157 29.386 29.700 -0.261 0.000 0.758 93 E HN 0.411 nan 8.360 nan 0.000 0.467 94 L N 0.046 121.102 121.223 -0.279 0.000 2.179 94 L HA -0.002 4.341 4.340 0.005 0.000 0.208 94 L C 2.358 179.173 176.870 -0.092 0.000 1.096 94 L CA 0.454 55.186 54.840 -0.181 0.000 0.779 94 L CB -0.206 41.760 42.059 -0.155 0.000 0.922 94 L HN 0.063 nan 8.230 nan 0.000 0.443 95 I N -0.214 120.300 120.570 -0.094 0.000 2.315 95 I HA -0.269 3.904 4.170 0.005 0.000 0.248 95 I C 2.451 178.509 176.117 -0.098 0.000 1.117 95 I CA 1.201 62.456 61.300 -0.075 0.000 1.404 95 I CB -0.226 37.725 38.000 -0.082 0.000 1.071 95 I HN 0.174 nan 8.210 nan 0.000 0.419 96 K N 0.427 120.725 120.400 -0.171 0.000 2.074 96 K HA -0.168 4.155 4.320 0.005 0.000 0.209 96 K C 1.998 178.602 176.600 0.007 0.000 1.048 96 K CA 1.398 57.605 56.287 -0.135 0.000 0.926 96 K CB -0.169 32.227 32.500 -0.172 0.000 0.713 96 K HN 0.177 nan 8.250 nan 0.000 0.444 97 V N 0.853 120.753 119.914 -0.024 0.000 2.667 97 V HA -0.149 3.973 4.120 0.005 0.000 0.252 97 V C 1.966 178.069 176.094 0.015 0.000 1.065 97 V CA 1.535 63.834 62.300 -0.002 0.000 1.083 97 V CB -0.077 31.733 31.823 -0.021 0.000 0.692 97 V HN 0.214 nan 8.190 nan 0.000 0.468 98 V N -3.399 116.522 119.914 0.012 0.000 3.660 98 V HA 0.265 4.388 4.120 0.005 0.000 0.276 98 V C 0.979 177.090 176.094 0.029 0.000 1.317 98 V CA 0.365 62.674 62.300 0.014 0.000 1.097 98 V CB 0.269 32.094 31.823 0.003 0.000 0.863 98 V HN 0.312 nan 8.190 nan 0.000 0.438 99 S N 1.542 117.280 115.700 0.064 0.000 2.499 99 S HA 0.469 4.942 4.470 0.005 0.000 0.279 99 S C -1.383 173.269 174.600 0.085 0.000 1.219 99 S CA -1.085 57.175 58.200 0.100 0.000 1.062 99 S CB 1.591 64.923 63.200 0.219 0.000 0.978 99 S HN 0.207 nan 8.310 nan 0.000 0.489 100 P HA -0.021 nan 4.420 nan 0.000 0.217 100 P C 1.218 178.505 177.300 -0.022 0.000 1.151 100 P CA 0.757 63.862 63.100 0.009 0.000 0.828 100 P CB 0.125 31.822 31.700 -0.004 0.000 0.788 101 K N -1.572 118.804 120.400 -0.040 0.000 2.113 101 K HA -0.199 4.124 4.320 0.005 0.000 0.208 101 K C 1.241 177.628 176.600 -0.355 0.000 1.047 101 K CA 1.592 57.773 56.287 -0.178 0.000 0.928 101 K CB -0.320 32.072 32.500 -0.180 0.000 0.716 101 K HN 0.098 nan 8.250 nan 0.000 0.446 102 Y N -0.860 119.431 120.300 -0.015 0.000 2.858 102 Y HA 0.072 4.624 4.550 0.004 0.000 0.196 102 Y C 1.743 177.635 175.900 -0.013 0.000 0.925 102 Y CA -0.168 57.923 58.100 -0.014 0.000 1.172 102 Y CB -0.155 38.295 38.460 -0.016 0.000 1.050 102 Y HN -0.183 nan 8.280 nan 0.000 0.460 103 L N 0.067 121.397 121.223 0.178 0.000 2.529 103 L HA 0.150 4.493 4.340 0.005 0.000 0.223 103 L C 1.857 178.755 176.870 0.047 0.000 1.113 103 L CA 0.987 55.876 54.840 0.083 0.000 0.861 103 L CB -1.036 41.062 42.059 0.064 0.000 1.012 103 L HN 0.616 nan 8.230 nan 0.000 0.461 104 G N -1.435 107.396 108.800 0.051 0.000 2.776 104 G HA2 -0.129 3.834 3.960 0.005 0.000 0.209 104 G HA3 -0.129 3.834 3.960 0.005 0.000 0.209 104 G C 1.597 176.506 174.900 0.015 0.000 1.145 104 G CA 0.424 45.541 45.100 0.030 0.000 0.791 104 G HN 0.273 nan 8.290 nan 0.000 0.530 105 S N 0.013 115.720 115.700 0.011 0.000 2.458 105 S HA 0.026 4.499 4.470 0.005 0.000 0.223 105 S C 1.980 176.581 174.600 0.002 0.000 1.019 105 S CA 0.207 58.407 58.200 0.001 0.000 0.937 105 S CB 0.069 63.265 63.200 -0.007 0.000 0.788 105 S HN 0.671 nan 8.310 nan 0.000 0.511 106 R N 0.917 121.420 120.500 0.006 0.000 2.696 106 R HA 0.331 4.674 4.340 0.005 0.000 0.355 106 R C -0.725 175.580 176.300 0.008 0.000 1.138 106 R CA -0.222 55.881 56.100 0.005 0.000 1.059 106 R CB 0.113 30.416 30.300 0.005 0.000 1.380 106 R HN -0.014 nan 8.270 nan 0.000 0.578 107 T N 0.658 115.218 114.554 0.009 0.000 2.893 107 T HA 0.313 4.666 4.350 0.005 0.000 0.291 107 T C -0.096 174.610 174.700 0.010 0.000 1.028 107 T CA -0.699 61.407 62.100 0.010 0.000 0.995 107 T CB 1.951 70.825 68.868 0.011 0.000 1.051 107 T HN 0.334 nan 8.240 nan 0.000 0.470 108 S N 1.010 116.718 115.700 0.013 0.000 2.614 108 S HA 0.272 4.745 4.470 0.005 0.000 0.265 108 S C 1.041 175.649 174.600 0.013 0.000 1.303 108 S CA -0.405 57.804 58.200 0.014 0.000 1.000 108 S CB 0.948 64.160 63.200 0.020 0.000 0.935 108 S HN 0.656 nan 8.310 nan 0.000 0.551 109 E N 0.787 120.994 120.200 0.011 0.000 2.106 109 E HA -0.037 4.316 4.350 0.005 0.000 0.192 109 E C 1.886 178.494 176.600 0.014 0.000 0.984 109 E CA 1.238 57.643 56.400 0.009 0.000 0.806 109 E CB -0.229 29.474 29.700 0.005 0.000 0.750 109 E HN 0.783 nan 8.360 nan 0.000 0.458 110 K N -0.203 120.208 120.400 0.019 0.000 1.969 110 K HA -0.164 4.159 4.320 0.005 0.000 0.216 110 K C 1.933 178.552 176.600 0.031 0.000 1.048 110 K CA 1.894 58.198 56.287 0.028 0.000 0.948 110 K CB -0.393 32.129 32.500 0.036 0.000 0.726 110 K HN -0.011 nan 8.250 nan 0.000 0.442 111 V N 1.781 121.715 119.914 0.033 0.000 2.250 111 V HA -0.347 3.776 4.120 0.005 0.000 0.250 111 V C 2.283 178.389 176.094 0.021 0.000 1.060 111 V CA 2.348 64.665 62.300 0.029 0.000 1.030 111 V CB -0.550 31.288 31.823 0.025 0.000 0.643 111 V HN 0.409 nan 8.190 nan 0.000 0.445 112 K N 0.027 120.436 120.400 0.016 0.000 2.057 112 K HA -0.171 4.152 4.320 0.005 0.000 0.207 112 K C 1.943 178.550 176.600 0.012 0.000 1.049 112 K CA 1.880 58.174 56.287 0.011 0.000 0.931 112 K CB -0.409 32.096 32.500 0.008 0.000 0.714 112 K HN 0.605 nan 8.250 nan 0.000 0.440 113 N N 0.807 119.514 118.700 0.011 0.000 2.166 113 N HA -0.174 4.568 4.740 0.005 0.000 0.186 113 N C 1.786 177.302 175.510 0.011 0.000 1.019 113 N CA 0.771 53.827 53.050 0.010 0.000 0.856 113 N CB 0.003 38.494 38.487 0.007 0.000 0.993 113 N HN 0.016 nan 8.380 nan 0.000 0.426 114 K N 1.975 122.384 120.400 0.015 0.000 2.057 114 K HA -0.005 4.318 4.320 0.005 0.000 0.206 114 K C 1.639 178.235 176.600 -0.006 0.000 1.050 114 K CA 0.986 57.280 56.287 0.012 0.000 0.935 114 K CB -0.388 32.130 32.500 0.030 0.000 0.715 114 K HN 0.147 nan 8.250 nan 0.000 0.439 115 I N 0.641 121.215 120.570 0.007 0.000 2.118 115 I HA -0.345 3.827 4.170 0.005 0.000 0.241 115 I C 2.221 178.338 176.117 -0.001 0.000 1.070 115 I CA 1.532 62.835 61.300 0.006 0.000 1.327 115 I CB -0.388 37.626 38.000 0.023 0.000 1.034 115 I HN 0.147 nan 8.210 nan 0.000 0.405 116 L N 0.229 121.471 121.223 0.032 0.000 2.017 116 L HA -0.226 4.117 4.340 0.005 0.000 0.208 116 L C 2.527 179.465 176.870 0.115 0.000 1.073 116 L CA 1.498 56.398 54.840 0.100 0.000 0.745 116 L CB -0.709 41.391 42.059 0.068 0.000 0.894 116 L HN 0.272 nan 8.230 nan 0.000 0.432 117 E N 0.334 120.549 120.200 0.025 0.000 2.048 117 E HA -0.281 4.072 4.350 0.005 0.000 0.202 117 E C 2.292 178.806 176.600 -0.143 0.000 1.021 117 E CA 1.618 58.006 56.400 -0.019 0.000 0.825 117 E CB -0.272 29.411 29.700 -0.029 0.000 0.756 117 E HN 0.388 nan 8.360 nan 0.000 0.454 118 L N 0.503 121.558 121.223 -0.281 0.000 2.012 118 L HA -0.250 4.093 4.340 0.005 0.000 0.210 118 L C 2.522 178.725 176.870 -1.112 0.000 1.073 118 L CA 0.995 55.391 54.840 -0.740 0.000 0.748 118 L CB -0.475 41.153 42.059 -0.718 0.000 0.891 118 L HN 0.199 nan 8.230 nan 0.000 0.431 119 L N -1.536 119.371 121.223 -0.527 0.000 1.990 119 L HA -0.306 4.037 4.340 0.005 0.000 0.213 119 L C 2.649 179.335 176.870 -0.306 0.000 1.072 119 L CA 1.688 56.412 54.840 -0.193 0.000 0.755 119 L CB -0.824 41.375 42.059 0.233 0.000 0.889 119 L HN 0.193 nan 8.230 nan 0.000 0.432 120 Y N 1.046 121.048 120.300 -0.497 0.000 2.128 120 Y HA -0.348 4.205 4.550 0.005 0.000 0.284 120 Y C 2.996 178.663 175.900 -0.387 0.000 1.154 120 Y CA 1.802 59.494 58.100 -0.679 0.000 1.149 120 Y CB -0.373 37.822 38.460 -0.441 0.000 0.976 120 Y HN 0.306 nan 8.280 nan 0.000 0.505 121 S N -0.700 114.809 115.700 -0.318 0.000 2.419 121 S HA -0.216 4.257 4.470 0.005 0.000 0.235 121 S C 1.769 176.236 174.600 -0.222 0.000 1.019 121 S CA 1.301 59.321 58.200 -0.300 0.000 0.982 121 S CB -0.961 62.106 63.200 -0.221 0.000 0.789 121 S HN 0.626 nan 8.310 nan 0.000 0.490 122 W N 2.531 123.720 121.300 -0.185 0.000 2.494 122 W HA 0.116 4.778 4.660 0.004 0.000 0.286 122 W C 3.009 179.389 176.519 -0.232 0.000 1.218 122 W CA 1.116 58.357 57.345 -0.174 0.000 1.313 122 W CB -1.720 27.675 29.460 -0.108 0.000 1.105 122 W HN 0.598 nan 8.180 nan 0.000 0.561 123 T N -1.415 113.064 114.554 -0.125 0.000 2.778 123 T HA -0.169 4.184 4.350 0.005 0.000 0.269 123 T C 1.713 176.263 174.700 -0.250 0.000 1.050 123 T CA 1.965 63.937 62.100 -0.215 0.000 1.137 123 T CB -0.810 67.835 68.868 -0.371 0.000 0.860 123 T HN -0.072 nan 8.240 nan 0.000 0.468 124 V N 1.204 120.912 119.914 -0.344 0.000 2.492 124 V HA 0.258 4.381 4.120 0.005 0.000 0.241 124 V C 3.130 179.141 176.094 -0.138 0.000 1.041 124 V CA 1.172 63.303 62.300 -0.281 0.000 1.057 124 V CB -1.290 30.301 31.823 -0.386 0.000 0.711 124 V HN 0.597 nan 8.190 nan 0.000 0.468 125 G N 0.480 109.227 108.800 -0.088 0.000 2.421 125 G HA2 -0.104 3.859 3.960 0.005 0.000 0.216 125 G HA3 -0.104 3.859 3.960 0.005 0.000 0.216 125 G C 0.773 175.637 174.900 -0.059 0.000 1.171 125 G CA 0.642 45.724 45.100 -0.031 0.000 0.775 125 G HN 0.478 nan 8.290 nan 0.000 0.543 126 L N 1.098 122.281 121.223 -0.067 0.000 2.502 126 L HA 0.297 4.640 4.340 0.005 0.000 0.249 126 L C -1.933 174.883 176.870 -0.089 0.000 1.446 126 L CA -1.266 53.504 54.840 -0.117 0.000 0.887 126 L CB 2.575 44.491 42.059 -0.239 0.000 1.126 126 L HN -0.034 nan 8.230 nan 0.000 0.509 127 P HA -0.028 nan 4.420 nan 0.000 0.241 127 P C 0.910 178.180 177.300 -0.051 0.000 1.191 127 P CA 0.718 63.783 63.100 -0.060 0.000 0.771 127 P CB 0.541 32.208 31.700 -0.055 0.000 0.929 128 E N -0.006 120.158 120.200 -0.059 0.000 2.435 128 E HA -0.040 4.312 4.350 0.005 0.000 0.195 128 E C 0.397 176.956 176.600 -0.069 0.000 1.029 128 E CA 0.259 56.627 56.400 -0.055 0.000 0.865 128 E CB -0.034 29.636 29.700 -0.050 0.000 0.833 128 E HN 0.161 nan 8.360 nan 0.000 0.510 129 E N 1.107 121.255 120.200 -0.087 0.000 2.148 129 E HA -0.036 4.317 4.350 0.005 0.000 0.308 129 E C 1.098 177.651 176.600 -0.078 0.000 1.278 129 E CA 0.019 56.356 56.400 -0.105 0.000 1.368 129 E CB 0.392 30.008 29.700 -0.140 0.000 1.229 129 E HN 0.174 nan 8.360 nan 0.000 0.494 130 V N -0.925 118.948 119.914 -0.068 0.000 2.913 130 V HA -0.158 3.965 4.120 0.005 0.000 0.260 130 V C 1.641 177.725 176.094 -0.017 0.000 1.098 130 V CA 1.089 63.371 62.300 -0.031 0.000 1.121 130 V CB -0.341 31.470 31.823 -0.019 0.000 0.714 130 V HN 0.173 nan 8.190 nan 0.000 0.487 131 K N 0.212 120.553 120.400 -0.098 0.000 2.262 131 K HA 0.305 4.628 4.320 0.005 0.000 0.200 131 K C 2.010 178.590 176.600 -0.033 0.000 1.049 131 K CA 1.080 57.265 56.287 -0.170 0.000 0.979 131 K CB -0.127 31.960 32.500 -0.687 0.000 0.773 131 K HN 0.458 nan 8.250 nan 0.000 0.474 132 I N 1.210 121.771 120.570 -0.015 0.000 2.179 132 I HA -0.268 3.905 4.170 0.005 0.000 0.242 132 I C 2.472 178.688 176.117 0.166 0.000 1.088 132 I CA 1.151 62.518 61.300 0.112 0.000 1.357 132 I CB -0.464 37.615 38.000 0.132 0.000 1.051 132 I HN 0.115 nan 8.210 nan 0.000 0.409 133 A N 0.119 123.004 122.820 0.107 0.000 1.978 133 A HA -0.252 4.071 4.320 0.005 0.000 0.220 133 A C 2.320 180.019 177.584 0.191 0.000 1.170 133 A CA 1.786 53.900 52.037 0.128 0.000 0.636 133 A CB -0.559 18.480 19.000 0.066 0.000 0.810 133 A HN 0.467 nan 8.150 nan 0.000 0.448 134 E N -0.557 119.757 120.200 0.191 0.000 2.072 134 E HA -0.039 4.314 4.350 0.005 0.000 0.190 134 E C 2.340 179.086 176.600 0.243 0.000 0.982 134 E CA 0.714 57.248 56.400 0.223 0.000 0.803 134 E CB -0.177 29.707 29.700 0.306 0.000 0.755 134 E HN 0.571 nan 8.360 nan 0.000 0.453 135 A N 0.576 123.581 122.820 0.308 0.000 1.883 135 A HA -0.236 4.087 4.320 0.005 0.000 0.217 135 A C 2.023 179.725 177.584 0.197 0.000 1.186 135 A CA 1.551 53.743 52.037 0.258 0.000 0.624 135 A CB -0.928 18.245 19.000 0.287 0.000 0.822 135 A HN 0.458 nan 8.150 nan 0.000 0.444 136 Y N 1.170 121.540 120.300 0.117 0.000 2.200 136 Y HA -0.256 4.296 4.550 0.005 0.000 0.290 136 Y C 2.762 178.711 175.900 0.082 0.000 1.137 136 Y CA 2.273 60.431 58.100 0.097 0.000 1.163 136 Y CB -0.346 38.178 38.460 0.107 0.000 0.988 136 Y HN 0.619 nan 8.280 nan 0.000 0.518 137 Q N -0.576 119.339 119.800 0.191 0.000 2.170 137 Q HA -0.213 4.130 4.340 0.005 0.000 0.203 137 Q C 2.196 178.207 176.000 0.018 0.000 0.976 137 Q CA 2.062 57.927 55.803 0.104 0.000 0.858 137 Q CB -0.574 28.239 28.738 0.125 0.000 0.907 137 Q HN 0.510 nan 8.270 nan 0.000 0.433 138 M N -0.025 119.587 119.600 0.021 0.000 2.388 138 M HA 0.067 4.550 4.480 0.005 0.000 0.265 138 M C 1.474 177.752 176.300 -0.037 0.000 1.088 138 M CA 0.856 56.155 55.300 -0.002 0.000 1.134 138 M CB 0.126 32.731 32.600 0.009 0.000 1.384 138 M HN 0.376 nan 8.290 nan 0.000 0.447 139 L N 0.584 121.763 121.223 -0.074 0.000 1.973 139 L HA -0.212 4.131 4.340 0.005 0.000 0.208 139 L C 2.535 179.324 176.870 -0.135 0.000 1.073 139 L CA 1.493 56.267 54.840 -0.110 0.000 0.746 139 L CB -0.930 41.035 42.059 -0.157 0.000 0.891 139 L HN 0.278 nan 8.230 nan 0.000 0.433 140 K N 0.636 120.903 120.400 -0.221 0.000 2.148 140 K HA -0.321 4.002 4.320 0.005 0.000 0.213 140 K C 2.038 178.593 176.600 -0.076 0.000 1.050 140 K CA 2.030 58.220 56.287 -0.162 0.000 0.932 140 K CB -0.137 32.262 32.500 -0.168 0.000 0.717 140 K HN 0.109 nan 8.250 nan 0.000 0.462 141 K N -0.043 120.325 120.400 -0.053 0.000 2.574 141 K HA -0.083 4.240 4.320 0.005 0.000 0.193 141 K C 1.236 177.820 176.600 -0.027 0.000 1.035 141 K CA 0.887 57.159 56.287 -0.026 0.000 0.982 141 K CB 0.231 32.724 32.500 -0.012 0.000 0.795 141 K HN 0.354 nan 8.250 nan 0.000 0.491 142 Q N -1.543 118.234 119.800 -0.039 0.000 2.189 142 Q HA 0.113 4.456 4.340 0.005 0.000 0.223 142 Q C 0.513 176.493 176.000 -0.033 0.000 0.828 142 Q CA 0.423 56.208 55.803 -0.030 0.000 0.967 142 Q CB 1.561 30.284 28.738 -0.025 0.000 1.139 142 Q HN 0.371 nan 8.270 nan 0.000 0.497 143 G N 1.895 110.668 108.800 -0.044 0.000 2.176 143 G HA2 -0.276 3.687 3.960 0.005 0.000 0.252 143 G HA3 -0.276 3.687 3.960 0.005 0.000 0.252 143 G C 0.587 175.459 174.900 -0.046 0.000 1.024 143 G CA 0.444 45.518 45.100 -0.043 0.000 0.755 143 G HN 0.379 nan 8.290 nan 0.000 0.507 144 I N -0.623 119.910 120.570 -0.061 0.000 2.480 144 I HA 0.036 4.209 4.170 0.005 0.000 0.251 144 I C 1.771 177.837 176.117 -0.084 0.000 1.124 144 I CA 0.628 61.892 61.300 -0.061 0.000 1.444 144 I CB -0.019 37.946 38.000 -0.058 0.000 1.098 144 I HN 0.179 nan 8.210 nan 0.000 0.428 145 V N 0.000 119.836 119.914 -0.131 0.000 2.409 145 V HA 0.000 4.123 4.120 0.005 0.000 0.244 145 V CA 0.000 62.211 62.300 -0.149 0.000 1.235 145 V CB 0.000 31.642 31.823 -0.301 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556